Publications

@article{nokey,

title = {Accelerating Electronic Stopping Power Predictions by 10 Million Times with a Combination of Time-Dependent Density Functional Theory and Machine Learning},

author = {Logan Ward and Ben Blaiszik and Cheng-Wei Lee and Troy Martin and Ian Foster and Andr\'{e} Schleife},

doi = {10.48550/arXiv.2311.00787},

year  = {2023},

date = {2023-11-01},

keywords = {},

pubstate = {forthcoming},

tppubtype = {article}

}

@article{nokey,

title = {Zero-field magnetic structure and metamagnetic phase transitions of the cobalt chain compound Li2CoCl4},

author = {Zachary W. Riedel and Zhihao Jiang and Maxim Avdeev and Andr\'{e} Schleife and Daniel P. Shoemaker},

url = {/wp-content/publications-data/pdf/riedel23.pdf},

doi = {10.1103/PhysRevMaterials.7.104405},

year  = {2023},

date = {2023-10-16},

urldate = {2023-10-16},

journal = {Phys. Rev. Materials},

volume = {7},

pages = {104405},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Control of lithium salt partitioning, coordination, and solvation in vitrimer electrolytes},

author = {Seongon Jang and Erick I. Hernandez Alvarez and Chen Chen and Brian B. Jing and Chengtian Shen and Paul V. Braun and Andr\'{e} Schleife and Charles M. Schroeder and Christopher M. Evans},

doi = {10.1021/acs.chemmater.3c01353},

year  = {2023},

date = {2023-09-28},

urldate = {2023-09-28},

journal = {Chem. Mater.},

volume = {35},

pages = {8039-8049},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Integrating Magnons for Quantum Information},

author = {Zhihao Jiang and Jinho Lim and Yi Li and Wolfgang Pfaff and Tzu-Hsiang Lo and Jiangchao Qian and Andr\'{e} Schleife and Jian-Min Zuo and Valentine Novosad and Axel Hoffmann},

url = {/wp-content/publications-data/pdf/jiang23.pdf},

doi = {10.1063/5.0157520},

year  = {2023},

date = {2023-09-26},

urldate = {2023-09-26},

journal = {Appl. Phys. Lett.},

volume = {123},

pages = {130501},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Mechanistic origins of excitonic properties in 2D perovskites: Implications for exciton engineering},

author = {Kameron R. Hansen and Cindy Y. Wong and C. Emma McClure and Blake Romrell and Laura Flannery and Daniel Powell and Kelsey Garden and Alex Berzansky and Michele Eggleston and Daniel J. King and Carter M. Shirley and Matthew C. Beard and Wanyi Nie and Andr\'{e} Schleife and John S. Colton and Luisa Whittaker-Brooks},

doi = {10.1016/j.matt.2023.07.004},

year  = {2023},

date = {2023-07-28},

urldate = {2023-07-28},

journal = {Matter},

volume = {6},

pages = {3463-3482},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Effect of dynamical screening in the Bethe-Salpeter framework: Excitons in crystalline naphthalene},

author = {Xiao Zhang and Joshua A. Leveillee and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/zhang23.pdf},

doi = {10.1103/PhysRevB.107.235205},

year  = {2023},

date = {2023-06-30},

urldate = {2023-06-30},

journal = {Phys. Rev. B},

volume = {107},

pages = {235205},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Identifying native point defect configurations in α-alumina},

author = {Alina Kononov and Cheng-Wei Lee and Ethan P. Shapera and Andr\'{e} Schleife},

doi = {10.1088/1361-648X/acd3cf},

year  = {2023},

date = {2023-05-18},

urldate = {2023-05-18},

journal = {J. Phys.: Condens. Matter},

volume = {35},

pages = {334002},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Bend-Induced Ferroelectric Domain Walls in $alpha$-In$_2$Se$_3$},

author = {Han, Edmund and Nahid, Shahriar Muhammad and Rakib, Tawfiqur and Nolan, Gillian and Ferrari, Paolo F. and Hossain, M. Abir and Schleife, Andr\'{e} and Nam, SungWoo and Ertekin, Elif and van der Zande, Arend M. and Huang, Pinshane Y.},

doi = {10.1021/acsnano.3c01311},

year  = {2023},

date = {2023-04-14},

urldate = {2023-04-14},

journal = {ACS Nano},

volume = {17},

pages = {7881--7888},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kang2022mnpt,

title = {Phonon, Electron, and Magnon Excitations in Antiferromagnetic L1$_0$-type MnPt},

author = {Kisung Kang and David G. Cahill and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/PhysRevB.107.064412.pdf},

doi = {10.1103/PhysRevB.107.064412},

year  = {2023},

date = {2023-02-10},

urldate = {2023-02-10},

journal = {Phys. Rev. B},

volume = {107},

pages = {064412},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Angstrom-Scale Imaging of Magnetization in Antiferromagnetic Fe2As via 4D-STEM},

author = {Kayla X. Nguyen and Jeffrey Huang and Manohar K. Karigerasi and Kisung Kang and David G. Cahill and Jian-Min Zuo and Andr\'{e} Schleife and Daniel P. Shoemaker and Pinshane Y. Huang},

doi = {10.1016/j.ultramic.2023.113696},

year  = {2023},

date = {2023-02-10},

urldate = {2023-02-10},

journal = {Ultramicroscopy},

volume = {247},

pages = {113696},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electron dynamics in extended systems within real-time time-dependent density functional theory},

author = {Alina Kononov and Cheng-Wei Lee and Tatiane Pereira dos Santos and Brian Robinson and Yifan Yao and Yi Yao and Xavier Andrade and Andrew David Baczewski and Emil Constantinescu and Alfredo A. Correa and Yosuke Kanai and Normand Modine and Andr\'{e} Schleife},

doi = {10.1557/s43579-022-00273-7},

year  = {2022},

date = {2022-09-28},

urldate = {2022-09-28},

journal = {MRS Communications},

volume = {12},

pages = {1002-1014},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kononov2022,

title = {First-principles simulation of light-ion microscopy of graphene},

author = {Alina Kononov and Alexandra Olmstead and Andrew D. Baczewski and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/kononov22.pdf},

doi = {10.1088/2053-1583/ac8e7e},

year  = {2022},

date = {2022-09-15},

urldate = {2022-09-15},

journal = {2D Materials},

volume = {9},

number = {4},

pages = {045023},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Karigerasi2022,

title = {High-resolution diffraction reveals magnetoelastic coupling and coherent phase separation in tetragonal CuMnAs},

author = {Manohar H. Karigerasi and Kisung Kang and Jeffrey Huang and Vanessa K. Peterson and Kirrily C. Rule and Andrew J. Studer and Andr\'{e} Schleife and Pinshane Y. Huang and Daniel P. Shoemaker},

url = {/wp-content/publications-data/pdf/Karigerasi2022.pdf},

doi = {10.1103/PhysRevMaterials.6.094405},

year  = {2022},

date = {2022-09-14},

journal = {Phys. Rev. Materials},

volume = {6},

pages = {094405},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{shapera22,

title = {Discovery of New Plasmonic Metals via High-Throughput Machine Learning},

author = {Ethan P. Shapera and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/shapera22.pdf},

doi = {10.1002/adom.202200158},

year  = {2022},

date = {2022-08-04},

urldate = {2022-08-04},

journal = {Adv. Opt. Mater.},

volume = {10},

pages = {2200158},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ye2022,

title = {Low-energy electronic structure of perovskite and Ruddlesden-Popper semiconductors in the Ba-Zr-S system probed by bond-selective polarized x-ray absorption spectroscopy, infrared reflectivity, and Raman scattering},

author = {Kevin Ye and Nathan Z. Koocher and Stephen Filippone and Shanyuan Niu and Boyang Zhao and Matthew Yeung and Sharon Bone and Adam J. Robinson and Patrick Vora and Andr\'{e} Schleife and Long Ju and Alexey Boubnov and James M. Rondinelli and Jayakanth Ravichandran and R. Jaramillo},

url = {/wp-content/publications-data/pdf/Ye2022.pdf},

doi = {10.1103/PhysRevB.105.195203},

year  = {2022},

date = {2022-05-11},

urldate = {2022-01-01},

journal = {Phys. Rev. B},

volume = {105},

pages = {195203},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Structure and Magnetic Properties of Ni4V3O10, an Antiferromagnet with Three Types of Vanadium\textendashOxygen Polyhedra},

author = {Zachary W. Riedel and Fatemeh Amerikheirabadi and Kejian Qu and Jeffrey Huang and Mebatsion S. Gebre and Ankita Bhutani and Richard T. Haasch and Pinshane Y. Huang and Andr\'{e} Schleife and Daniel P. Shoemaker},

doi = {10.1021/acs.chemmater.2c00697},

year  = {2022},

date = {2022-05-09},

journal = {Chem. Mater.},

volume = {34},

pages = {4721},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Polar magneto-optical Kerr effect in antiferromagnetic M2As (M=Cr, Mn, Fe) under an external magnetic field},

author = {Kisung Kang and Kexin Yang and Krithik Puthalath and David G. Cahill and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/kang2022.pdf},

doi = {10.1103/PhysRevB.105.184404},

year  = {2022},

date = {2022-05-02},

urldate = {2022-05-02},

journal = {Phys. Rev. B},

volume = {105},

pages = {184404},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{vitaly22,

title = {Delocalization of dark and bright excitons in flat-band materials and the optical properties of V$_2$O$_5$},

author = {Vitaly Gorelov and Lucia Reining and Martin Feneberg and R\"{u}diger Goldhahn and Andr\'{e} Schleife and Walter R. L. Lambrecht and Matteo Gatti},

url = {/wp-content/publications-data/pdf/gorelov22.pdf},

doi = {10.1038/s41524-022-00754-2},

year  = {2022},

date = {2022-04-28},

urldate = {2022-01-01},

journal = {npj Computational Materials},

volume = {8},

pages = {94},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Qu:2022,

title = {Morphology and Growth Habit of the New Flux-Grown Layered Semiconductor KBiS$_2$ Revealed by Diffraction Contrast Tomography},

author = {Kejian Qu and Hrishikesh Bale and Zachary W. Riedel and Junehu Park and Leilei Yin and Andr\'{e} Schleife and Daniel P. Shoemaker},

doi = {10.1021/acs.cgd.2c00078},

year  = {2022},

date = {2022-03-31},

urldate = {2022-01-01},

journal = {Crystal Growth \& Design},

volume = {22},

pages = {3228-3234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Shmilovich:2022,

title = {Computational discovery of high charge mobility self-assembling $pi$-conjugated peptides},

author = {Kirill Shmilovich and Yifan Yao and John D. Tovar and Howard E. Katz and Andr\'{e} Schleife and Andrew L. Ferguson},

doi = {10.1039/D2ME00017B},

year  = {2022},

date = {2022-02-23},

urldate = {2022-01-01},

journal = {Mol. Syst. Des. Eng.},

volume = {7},

pages = {447--459},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{verkamp2021,

title = {Carrier-Specific Hot Phonon Bottleneck in CH3NH3PbI3 Revealed by Femtosecond XUV Absorption},

author = {Max Verkamp and Joshua Leveillee and Aastha Sharma and Ming-Fu Lin and Andr\'{e} Schleife and Josh Vura-Weis},

doi = {10.1021/jacs.1c07817},

year  = {2021},

date = {2021-11-23},

urldate = {2021-01-01},

journal = {J. Am. Chem. Soc.},

volume = {143},

number = {48},

pages = {20176-20182},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Real-Time Exciton Dynamics with Time-Dependent Density-Functional Theory},

author = {Jiuyu Sun and Cheng-Wei Lee and Alina Kononov and Andr\'{e} Schleife and Carsten A. Ullrich},

url = {/wp-content/publications-data/pdf/Sun2021.pdf},

doi = {10.1103/PhysRevLett.127.077401},

year  = {2021},

date = {2021-08-09},

journal = {Phys. Rev. Lett.},

volume = {127},

pages = {077401},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {The 2021 ultrafast spectroscopic probes of condensed matter roadmap},

author = {J. Lloyd-Hughes and Peter M. Oppeneer and Tatiane Pereira dos Santos and Andr\'{e} Schleife and Shirley Meng and M. A. Sentef and M. Ruggenthaler and A. Rubio and I. Radu and M. Murnane and X. Shi and H. Kapteyn and B. Stadtm\"{u}ller and K. M. Dani and F. H. da Jornada and E. Prinz and M. Aeschlimann and R. L. Milot and M. Burdanova and J. Boland and T. Cocker and F. Hegmann},

doi = {10.1088/1361-648X/abfe21},

year  = {2021},

date = {2021-07-05},

journal = {J. Phys. Cond. Mat.},

volume = {33},

pages = {353001},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Solving the Bethe-Salpeter equation on massively parallel architectures},

author = {Xiao Zhang and Sebastian Achilles and Jan Winkelmann and Roland Haas and Andr\'{e} Schleife and Edoardo Di Napoli},

url = {/wp-content/publications-data/pdf/zhang2020solving.pdf},

doi = {10.1016/j.cpc.2021.108081},

year  = {2021},

date = {2021-07-01},

journal = {Comput. Phys. Commun.},

volume = {267},

pages = {108081},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.103.224306,

title = {Electron cascades and secondary electron emission in graphene under energetic ion irradiation},

author = {Henrique V\'{a}zquez and Alina Kononov and Andreas Kyritsakis and Nikita Medvedev and Andr\'{e} Schleife and Flyura Djurabekova},

url = {/wp-content/publications-data/pdf/vazquez2020electron.pdf},

doi = {10.1103/PhysRevB.103.224306},

year  = {2021},

date = {2021-06-16},

urldate = {2021-01-01},

journal = {Phys. Rev. B},

volume = {103},

pages = {224306},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Anomalous Stopping and Charge Transfer in Proton-Irradiated Graphene},

author = {Alina Kononov and Andr\'{e} Schleife},

doi = {10.1021/acs.nanolett.1c01416},

year  = {2021},

date = {2021-05-21},

journal = {Nano Lett.},

volume = {21},

pages = {4816-4822},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Transient birefringence and dichroism in ZnO studied with fs-time-resolved spectroscopic ellipsometry},

author = {Oliver Herrfurth and Steffen Richter and M. Rebarz and S. Espinoza and J. Z\'{u}\~{n}iga-P\'{e}rez and C. Deparis and Joshua Leveillee and Andr\'{e} Schleife and Marius Grundmann and J. Andreasson and R\"{u}diger Schmidt-Grund},

url = {/wp-content/publications-data/pdf/herrfurth21.pdf},

doi = {10.1103/PhysRevResearch.3.013246},

year  = {2021},

date = {2021-03-16},

journal = {Phys. Rev. Research},

volume = {3},

pages = {013246},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Zhao2021,

title = {In-plane magnetic structure and exchange interactions in the high-temperature antiferromagnet Cr$_2$Al},

author = {Chengxi Zhao and Kisung Kang and Joerg C. Neuefeind and Andr\'{e} Schleife and Daniel P. Shoemaker},

doi = {10.1103/PhysRevMaterials.5.084411},

year  = {2021},

date = {2021-01-01},

journal = {Phys. Rev. Materials},

volume = {5},

pages = {084411},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Strongly two-dimensional exchange interactions in the in-plane metallic antiferromagnet Fe$_2$As probed by inelastic neutron scattering},

author = {Manohar H. Karigerasi and Kisung Kang and Garrett E. Granroth and Arnab Banerjee and Andr\'{e} Schleife and Daniel P. Shoemaker},

url = {/wp-content/publications-data/pdf/karigerasi2020.pdf},

doi = {10.1103/PhysRevMaterials.4.114416},

year  = {2020},

date = {2020-11-20},

journal = {Phys. Rev. Materials},

volume = {4},

pages = {114416},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Pre-equilibrium stopping and charge capture in proton-irradiated aluminum sheets},

author = {Alina Kononov and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/kononov2020.pdf},

doi = {10.1103/PhysRevB.102.165401},

year  = {2020},

date = {2020-10-05},

journal = {Phys. Rev. B},

volume = {102},

pages = {165401},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ultrafast dynamics of hot charge carriers in an oxide semiconductor probed by femtosecond spectroscopic ellipsometry},

author = {Steffen Richter and Oliver Herrfurth and Shirly Espinoza and Mateusz Rebarz and Miroslav Kloz and Joshua A. Leveillee and Andr\'{e} Schleife and Stefan Zollner and Marius Grundmann and Jakob Andreasson and R\"{u}diger Schmidt-Grund},

url = {/wp-content/publications-data/pdf/Richter2020.pdf},

doi = {10.1088/1367-2630/aba7f3},

year  = {2020},

date = {2020-08-24},

journal = {New J. Phys.},

volume = {22},

pages = {083066},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Magnetocrystalline anisotropy of the easy-plane metallic antiferromagnet Fe$_2$As},

author = {Kexin Yang and Kisung Kang and Zhu Diao and Manohar H. Karigerasi and Daniel P. Shoemaker and Andr\'{e} Schleife and David G. Cahill},

url = {/wp-content/publications-data/pdf/yang2020.pdf},

doi = {10.1103/PhysRevB.102.064415},

year  = {2020},

date = {2020-08-18},

journal = {Phys. Rev. B},

volume = {102},

pages = {064415},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Metallic antiferromagnets},

author = {Saima A. Siddiqui and Joseph Sklenar and Kisung Kang and Matthew J. Gilbert and Andr\'{e} Schleife and Nadya Mason and Axel Hoffmann},

doi = {10.1063/5.0009445},

year  = {2020},

date = {2020-07-30},

journal = {J. Appl. Phys.},

volume = {128},

pages = {040904},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.102.024107,

title = {Multiscale simulations of electron and ion dynamics in self-irradiated silicon},

author = {Cheng-Wei Lee and James A. Stewart and R\'{e}mi Dingreville and Stephen M. Foiles and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/lee2020_b.pdf},

doi = {10.1103/PhysRevB.102.024107},

year  = {2020},

date = {2020-07-21},

urldate = {2020-07-21},

journal = {Phys. Rev. B},

volume = {102},

pages = {024107},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Deep Learning Enabled Strain Mapping of Single-Atom Defects in Two-Dimensional Transition Metal Dichalcogenides with Sub-Picometer Precision},

author = {Chia-Hao Lee and Abid Khan and Di Luo and Tatiane P. Santos and Chuqiao Shi and Blanka E. Janicek and Sangmin Kang and Wenjuan Zhu and Nahil A. Sobh and Andr\'{e} Schleife and Bryan K. Clark and Pinshane Y. Huang},

doi = {10.1021/acs.nanolett.0c00269},

year  = {2020},

date = {2020-04-03},

journal = {Nano Lett.},

volume = {20},

pages = {3369-3377},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape},

author = {Ankita Bhutani and Xiao Zhang and Piush Behera and Rangarajan Thiruvengadam and Shannon E. Murray and Andr\'{e} Schleife and Daniel P. Shoemaker},

doi = {10.1021/acs.chemmater.9b03829},

year  = {2020},

date = {2020-01-01},

urldate = {2020-01-01},

journal = {Chem. Mater.},

volume = {32},

pages = {326-332},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Yang:2019,

title = {Magneto-optic response of the metallic antiferromagnet Fe$_2$As to ultrafast temperature excursions},

author = {Kexin Yang and Kisung Kang and Zhu Diao and Arun Ramanathan and Manohar H. Karigerasi and Daniel P. Shoemaker and Andr\'{e} Schleife and David G. Cahill},

url = {/wp-content/publications-data/pdf/kang2019.pdf},

doi = {10.1103/PhysRevMaterials.3.124408},

year  = {2019},

date = {2019-12-23},

urldate = {2019-12-23},

journal = {Phys. Rev. Materials},

volume = {3},

pages = {124408},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Karigerasi:2019,

title = {In-plane hexagonal antiferromagnet in the Cu-Mn-As system Cu$_{0.82}$Mn$_{1.18}$As},

author = {Manohar H. Karigerasi and Kisung Kang and Arun Ramanathan and Danielle L. Gray and Matthias D. Frontzek and Huibo Cao and Andr\'{e} Schleife and Daniel P. Shoemaker},

url = {/wp-content/publications-data/pdf/karigerasi19.pdf},

doi = {10.1103/PhysRevMaterials.3.111402},

year  = {2019},

date = {2019-11-27},

urldate = {2019-11-27},

journal = {Phys. Rev. Materials},

volume = {3},

pages = {111402},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Tuning Electronic Structure in Layered Hybrid Perovskites with Organic Spacer Substitution},

author = {Joshua Leveillee and Claudine Katan and Jacky Even and Dibyajyoti Ghosh and Wanyi Nie and Aditya D. Mohite and Sergei Tretiak and Andr\'{e} Schleife and Amanda J. Neukirch},

doi = {10.1021/acs.nanolett.9b03427},

year  = {2019},

date = {2019-11-01},

journal = {Nano Lett.},

volume = {19},

pages = {8732-8740},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Revealing the Sequence-Structure\textendashElectronic Property Relation of Self-Assembling π-Conjugated Oligopeptides by Molecular and Quantum Mechanical Modeling},

author = {Bryce A. Thurston and Ethan P. Shapera and John D. Tovar and Andr\'{e} Schleife and Andrew L. Ferguson},

doi = {10.1021/acs.langmuir.9b02593},

year  = {2019},

date = {2019-10-28},

journal = {Langmuir},

volume = {35},

pages = {15221-15231},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.100.035205,

title = {Free-electron effects on the optical absorption of the hybrid perovskite CH$_3$NH$_3$PbI$_3$ from first principles},

author = {Joshua Leveillee and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/leveillee19.pdf},

doi = {10.1103/PhysRevB.100.035205},

year  = {2019},

date = {2019-07-19},

urldate = {2019-07-01},

journal = {Phys. Rev. B},

volume = {100},

pages = {035205},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lee:2019bb,

title = {Hot-Electron-Mediated Ion Diffusion in Semiconductors for Ion-Beam Nanostructuring},

author = {Cheng-Wei Lee and Andr\'{e} Schleife},

doi = {10.1021/acs.nanolett.9b01214},

year  = {2019},

date = {2019-05-15},

journal = {Nano Lett.},

volume = {19},

pages = {3939-3947},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.3.043607,

title = {Ultralow shear modulus of incommensurate [SnSe]$_n$[MoSe$_2$]$_n$ layers synthesized by the method of modulated elemental reactants},

author = {Dongyao Li and Andr\'{e} Schleife and David G. Cahill and Gavin Mitchson and David C. Johnson},

url = {/wp-content/publications-data/pdf/li2019.pdf},

doi = {10.1103/PhysRevMaterials.3.043607},

year  = {2019},

date = {2019-04-26},

urldate = {2019-01-01},

journal = {Phys. Rev. Materials},

volume = {3},

pages = {043607},

key = {li2019},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{FixMeb,

title = {Solid-State Divalent Ion Conduction in ZnPS$_3$},

author = {Andrew J. Martinolich and Cheng-Wei Lee and I-Te Lu and Sarah C. Bevilacqua and Molleigh B, Preefer and Marco Bernardi and Andr\'{e} Schleife and Kimberly A. See},

doi = {10.1021/acs.chemmater.9b00207},

year  = {2019},

date = {2019-03-15},

urldate = {2019-03-15},

journal = {Chem. Mater.},

volume = {31},

pages = {3652-3661},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.99.075140,

title = {Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles},

author = {Christian Wagner and J\"{o}rg Schuster and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/wagner2019.pdf},

doi = {10.1103/PhysRevB.99.075140},

year  = {2019},

date = {2019-02-20},

urldate = {2019-01-01},

journal = {Phys. Rev. B},

volume = {99},

pages = {075140},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design},

author = {Kisung Kang and Alina Kononov and Cheng-Wei Lee and Joshua A. Leveillee and Ethan P. Shapera and Xiao Zhang and Andr\'{e} Schleife},

doi = {10.1016/j.commatsci.2019.01.004},

year  = {2019},

date = {2019-01-17},

journal = {Comput. Mater. Sci.},

volume = {160},

pages = {207-216},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.2.105406,

title = {Influence of Pi-conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites},

author = {Joshua Leveillee and Claudine Katan and Liujiang Zhou and Aditya D. Mohite and Jacky Even and Sergei Tretiak and Andr\'{e} Schleife and Amanda J. Neukirch},

url = {/wp-content/publications-data/pdf/leveillee2018.pdf},

doi = {10.1103/PhysRevMaterials.2.105406},

year  = {2018},

date = {2018-10-29},

urldate = {2018-10-01},

journal = {Phys. Rev. Materials},

volume = {2},

pages = {105406},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles},

author = {Cheng-Wei Lee and Andr\'{e} Schleife 

},

url = {/wp-content/publications-data/pdf/lee2018_0.pdf},

doi = {10.1140/epjb/e2018-90204-8},

year  = {2018},

date = {2018-10-03},

journal = {Eur. Phys. J. B},

volume = {91},

pages = {222},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{LEE:2018,

title = {Novel diffusion mechanism in the presence of excited electrons?: Ultrafast electron--ion dynamics in proton-irradiated magnesium oxide},

author = {Cheng-Wei Lee and Andr\'{e} Schleife},

doi = {10.1016/j.mattod.2018.08.004},

year  = {2018},

date = {2018-09-12},

urldate = {2018-01-01},

journal = {Mater. Today},

volume = {21},

pages = {925-927},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Shapera:2018,

title = {Database-Driven Materials Selection for Semiconductor Heterojunction Design},

author = {Ethan P. Shapera and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/shapera2018.pdf},

doi = {10.1002/adts.201800075},

year  = {2018},

date = {2018-08-06},

urldate = {2018-01-01},

journal = {Adv. Theor. Sim.},

volume = {1},

pages = {1800075},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Schleife:2018,

title = {Optical properties of In$_2$O$_3$ from experiment and first-principles theory: influence of lattice screening},

author = {Andr\'{e} Schleife and Maciej D. Neumann and Norbert Esser and Zbigniew Galazka and Alexander Gottwald and Jakob Nixdorf and R\"{u}diger Goldhahn and Martin Feneberg},

url = {/wp-content/publications-data/pdf/schleife2018.pdf},

doi = {10.1088/1367-2630/aabeb0},

year  = {2018},

date = {2018-05-04},

urldate = {2018-01-01},

journal = {New J. Phys.},

volume = {20},

pages = {053016},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kim:2018,

title = {Voltage-induced switching of an antiferromagnetically ordered topological Dirac semimetal},

author = {Youngseok Kim and Kisung Kang and Andr\'{e} Schleife and Matthew J. Gilbert},

url = {/wp-content/publications-data/pdf/kim2018.pdf},

doi = {10.1103/PhysRevB.97.134415},

year  = {2018},

date = {2018-04-18},

urldate = {2018-04-18},

journal = {Phys. Rev. B},

volume = {97},

pages = {134415},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevA.97.043835,

title = {Optimization of anisotropic photonic density of states for Raman cooling of solids},

author = {Yin-Chung Chen and Indronil Ghosh and Andr\'{e} Schleife and Scott P. Carney and Gaurav Bahl},

url = {/wp-content/publications-data/pdf/chen18.pdf},

doi = {10.1103/PhysRevA.97.043835},

year  = {2018},

date = {2018-04-16},

urldate = {2018-04-16},

journal = {Phys. Rev. A},

volume = {97},

pages = {043835},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.97.125201,

title = {Nonequilibrium BN-ZnO: Optical properties and excitonic effects from first principles},

author = {Xiao Zhang and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/zhang18.pdf},

doi = {10.1103/PhysRevB.97.125201},

year  = {2018},

date = {2018-03-12},

urldate = {2018-03-01},

journal = {Phys. Rev. B},

volume = {97},

pages = {125201},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Carrier-Specific Femtosecond XUV Transient Absorption of PbI2 Reveals Ultrafast Nonradiative Recombination},

author = {Ming-Fu Lin and Max A. Verkamp and Joshua Leveillee and Elizabeth S. Ryland and Kristopher Benke and Kaili Zhang and Clemens Weninger and Xiaozhe Shen and Renkai Li and David Fritz and Uwe Bergmann and Xijie Wang and Andr\'{e} Schleife and Josh Vura-Weis},

doi = {10.1021/acs.jpcc.7b11147},

year  = {2017},

date = {2017-11-30},

journal = {J. Phys. Chem. C},

volume = {121},

pages = {27886-27893},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{FixMed,

title = {Optical determination of crystal phase in semiconductor nanocrystals},

author = {Sung Jun Lim and Andr\'{e} Schleife and Andrew M. Smith},

url = {/wp-content/publications-data/pdf/lim2017.pdf},

doi = {10.1038/ncomms14849},

year  = {2017},

date = {2017-05-17},

urldate = {2017-01-01},

journal = {Nat. Commun.},

volume = {8},

pages = {14849},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{FixMec,

title = {Optical-helicity-driven magnetization dynamics in metallic ferromagnets},

author = {Gyung-Min Choi and Andr\'{e} Schleife and David G. Cahill},

url = {/wp-content/publications-data/pdf/choi17.pdf},

doi = {10.1038/ncomms15085},

year  = {2017},

date = {2017-04-18},

urldate = {2017-01-01},

journal = {Nat. Commun.},

volume = {8},

pages = {15085},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Massively parallel first-principles simulation of electron dynamics in materials},

author = {Erik W. Draeger and Xavier Andrade and John A. Gunnels and Abhinav Bhatele and Andr\'{e} Schleife and Alfredo A. Correa},

doi = {10.1016/j.jpdc.2017.02.005},

year  = {2017},

date = {2017-03-04},

journal = {J. Parallel Distr. Com.},

volume = {106},

pages = {205-214},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Structural, Electronic, and Optical Properties of K2Sn3O7 with an Offset Hollandite Structure},

author = {Rebecca D. McAuliffe and Christopher A. Miller and Xiao Zhang and Benjamin S. Hulbert and Ashfia Huq and Clarina dela Cruz and Andr\'{e} Schleife and Daniel P. Shoemaker},

doi = {10.1021/acs.inorgchem.6b03007},

year  = {2017},

date = {2017-02-23},

journal = {Inorg. Chem.},

volume = {56},

pages = {2914\textendash2918},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2},

author = {Andr\'{e} Schleife and Xiao Zhang and Qi Li and Paul Erhart and Daniel Aberg},

url = {/wp-content/publications-data/pdf/schleife-2016.pdf},

doi = {10.1557/jmr.2016.395},

year  = {2017},

date = {2017-01-13},

journal = {J. Mater. Res.},

volume = {32},

pages = {56-63},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Effects of La5d  and  4f  states on the electronic and optical properties of  LaAlO3},

author = {Jimmy-Xuan Shen and Andr\'{e} Schleife and Anderson Janotti and Chris G. Van de Walle},

url = {/wp-content/publications-data/pdf/shen2016.pdf},

doi = {10.1103/PhysRevB.94.205203},

year  = {2016},

date = {2016-11-22},

journal = {Phys. Rev. B},

volume = {94},

pages = {205203},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Quantum dot surface engineering: Toward inert fluorophores with compact size and bright, stable emission},

author = {Sung Jun Lim and Liang Ma and Andr\'{e} Schleife and Andrew M. Smith},

doi = {10.1016/j.ccr.2016.03.012},

year  = {2016},

date = {2016-04-19},

journal = {Coordin. Chem. Rev.},

volume = {320-321},

pages = {216-237},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevLett.116.043201,

title = {Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State},

author = {Anthony Lim and W. M. C. Foulkes and Andrew P. Horsfield and D. R. Mason and Andr\'{e} Schleife and Erik W. Draeger and Alfredo A. Correa},

url = {/wp-content/publications-data/pdf/lim2016.pdf},

doi = {10.1103/PhysRevLett.116.043201},

year  = {2016},

date = {2016-01-27},

urldate = {2016-01-01},

journal = {Phys. Rev. Lett.},

volume = {116},

pages = {043201},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Reforming an undergraduate materials science curriculum with computational modules},

author = {Rachael Mansbach and Andy Ferguson and Kris Kilian and Jessica Krogstad and Cec\'{i}lia Leal and Andr\'{e} Schleife and Dallas R. Trinkle and Matthew West and Geoffrey L. Herman},

url = {/wp-content/publications-data/pdf/mansbach16.pdf},

year  = {2016},

date = {2016-01-01},

journal = {J. Materials Education},

volume = {38},

pages = {161-174},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study},

author = {Kyle G. Reeves and Andr\'{e} Schleife and Alfredo A. Correa and Yosuke Kanai},

doi = {10.1021/acs.nanolett.5b01707},

year  = {2015},

date = {2015-09-02},

journal = {Nano Lett.},

volume = {15},

pages = {6429-6433},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {First-principles study of codoping in lanthanum bromide},

author = {Paul Erhart and Babak Sadigh and Andr\'{e} Schleife and Daniel Aberg},

url = {/wp-content/publications-data/pdf/erhart-2015.pdf},

doi = {10.1103/PhysRevB.91.165206},

year  = {2015},

date = {2015-04-30},

volume = {91},

pages = {165206},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Auger recombination in sodium-iodide scintillators from first principles},

author = {Andrew McAllister and Daniel Aberg and Andr\'{e} Schleife and Emmanouil Kioupakis},

url = {/wp-content/publications-data/pdf/mcallister-2015.pdf},

doi = {10.1063/1.4914500},

year  = {2015},

date = {2015-04-06},

journal = {Appl. Phys. Lett.},

volume = {106},

pages = {141901},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Schleife:2015_b,

title = {Accurate atomistic first-principles calculations of electronic stopping},

author = {Andr\'{e} Schleife and Yosuke Kanai and Alfredo A Correa},

url = {/wp-content/publications-data/pdf/schleife-2015b.pdf},

doi = {10.1103/PhysRevB.91.014306},

year  = {2015},

date = {2015-01-20},

urldate = {2015-01-01},

journal = {Phys. Rev. B},

volume = {91},

pages = {014306},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Varley:2015,

title = {Bethe-Salpeter calculation of optical-absorption spectra of In$_2$O$_3$ and Ga$_2$O$_3$},

author = {Joel B. Varley and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/varley-2015_preprint.pdf},

doi = {10.1088/0268-1242/30/2/024010},

year  = {2015},

date = {2015-01-19},

urldate = {2015-01-01},

journal = {Semicond. Sci. Tech.},

volume = {30},

pages = {024010},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers},

author = {Andr\'{e} Schleife and Erik W. Draeger and Victor M. Anisimov and Alfredo A. Correa and Yosuke Kanai},

url = {/wp-content/publications-data/pdf/schleife-2014.pdf},

doi = {10.1109/MCSE.2014.55},

year  = {2014},

date = {2014-10-15},

journal = {Comput. Sci. Eng.},

volume = {16},

pages = {54-60},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations},

author = {Daniel Aberg and Babak Sadigh and Andr\'{e} Schleife and Paul Erhart},

url = {/wp-content/publications-data/pdf/aberg14.pdf},

doi = {10.1063/1.4880576},

year  = {2014},

date = {2014-05-29},

journal = {Appl. Phys. Lett.},

volume = {104},

pages = {211908},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.89.075132,

title = {Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI$_2$ from many-body perturbation theory},

author = {Paul Erhart and Andr\'{e} Schleife and Babak Sadigh and Daniel Aberg},

url = {/wp-content/publications-data/pdf/erhart14.pdf},

doi = {10.1103/PhysRevB.89.075132},

year  = {2014},

date = {2014-02-24},

urldate = {2014-02-01},

journal = {Phys. Rev. B},

volume = {89},

pages = {075132},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO2, MnO, and NiO},

author = {Claudia R\"{o}dl and Andr\'{e} Schleife},

doi = {10.1002/pssa.201330181},

year  = {2014},

date = {2014-01-01},

urldate = {2013-10-23},

journal = {physica status solidi (a)},

volume = {211},

pages = {74-81},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.88.235210,

title = {Effects of strain on the valence band structure and exciton-polariton energies in ZnO},

author = {Markus R. Wagner and Gordon Callsen and Juan S. Reparaz and Ronny Kirste and Axel Hoffmann and Anna V. Rodina and Andr\'{e} Schleife and Friedhelm Bechstedt and Matthew R. Phillips},

url = {/wp-content/publications-data/pdf/wagner13.pdf},

doi = {10.1103/PhysRevB.88.235210},

year  = {2013},

date = {2013-12-30},

urldate = {2013-12-01},

journal = {Phys. Rev. B},

volume = {88},

pages = {235210},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Schleife:2013_c,

title = {Conductivity and transparency of TiO$_2$ from first principles},

author = {Andr\'{e} Schleife and Joel B. Varley and Anderson Janotti and Chris G. Van de Walle},

url = {/wp-content/publications-data/pdf/schleife13_c.pdf},

doi = {10.1117/12.2024566},

year  = {2013},

date = {2013-09-16},

urldate = {2013-01-01},

journal = {Proc. SPIE},

volume = {8822},

pages = {882205},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Ambipolar doping in SnO},

author = {Joel B. Varley and Andr\'{e} Schleife and Anderson Janotti and Chris G. Van de Walle},

url = {/wp-content/publications-data/pdf/varley-2013.pdf},

doi = {10.1063/1.4819068},

year  = {2013},

date = {2013-08-23},

journal = {Appl. Phys. Lett.},

volume = {113},

pages = {082118},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{44,

title = {Erratum: Tin dioxide from first principles: Quasiparticle electronic states and optical properties [Phys. Rev. B 83, 035116 (2011)]},

author = {Andr\'{e} Schleife and Joel B. Varley and Frank Fuchs and Claudia R\"{o}dl and Friedhelm Bechstedt and Patrick Rinke and Anderson Janotti and Chris G. Van de Walle},

url = {/wp-content/publications-data/pdf/schleife13_b.pdf},

doi = {10.1103/PhysRevB.87.239901},

year  = {2013},

date = {2013-06-05},

urldate = {2013-01-01},

journal = {Phys. Rev. B},

volume = {87},

pages = {239901},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{carvalho2013,

title = {Ab initio calculation of optical properties with excitonic effects in wurtzite In_x Ga_1-x N and In_x Al_1-x N alloys},

author = {Luiz Cl\'{a}udio de Carvalho and Andr\'{e} Schleife and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/carvalho13.pdf},

doi = {10.1103/PhysRevB.87.195211},

year  = {2013},

date = {2013-05-31},

urldate = {2013-05-01},

journal = {Phys. Rev. B},

volume = {87},

pages = {195211},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{43d,

title = {Impact of degenerate n-doping on the optical absorption edge in transparent conducting cadmium oxide},

author = {Vasheghani S. K. Farahani and Chris F. McConville and Tim D. Veal and Andr\'{e} Schleife},

url = {/wp-content/publications-data/pdf/schleife13.pdf},

doi = {10.1117/12.2004359},

year  = {2013},

date = {2013-03-18},

urldate = {2013-01-01},

journal = {Proc. SPIE},

volume = {8626},

pages = {862604},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Enhanced Optical Absorption Due to Symmetry Breaking in TiO$_2(1\textendashx)$S$_2x$ Alloys},

author = {Andr\'{e} Schleife and Patrick Rinke and Friedhelm Bechstedt and Chris G. Van de Walle},

doi = {10.1021/jp3106937},

year  = {2013},

date = {2013-01-28},

journal = {J. Phys. Chem. C},

volume = {117},

pages = {4189-4193},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2012_d,

title = {Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations},

author = {Andr\'{e} Schleife and Erik W Draeger and Yosuke Kanai and Alfredo A. Correa},

url = {/wp-content/publications-data/pdf/schleife12_d.pdf},

doi = {10.1063/1.4758792},

year  = {2012},

date = {2012-10-22},

urldate = {2012-01-01},

journal = {J. Chem. Phys.},

volume = {137},

pages = {22A546},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{23b,

title = {Structural, electrical, and optical properties of hydrogen-doped ZnO films},

author = {Achim Kronenberger and Angelika Polity and Detlev M. Hofmann and Bruno K. Meyer and Andr\'{e} Schleife and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/kronenberger12.pdf},

doi = {10.1103/PhysRevB.86.115334},

year  = {2012},

date = {2012-09-28},

urldate = {2012-01-01},

journal = {Phys. Rev. B},

volume = {86},

pages = {115334},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{40c,

title = {Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides},

author = {Andr\'{e} Schleife and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife12_c.pdf},

doi = {10.1557/jmr.2012.147},

year  = {2012},

date = {2012-09-01},

urldate = {2012-01-01},

journal = {J. Mater. Res.},

volume = {27},

pages = {2180--2189},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{kuefner2012,

title = {Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO_2},

author = {Sebastian K\"{u}fner and Andr\'{e} Schleife and Benjamin H\"{o}ffling and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/kuefner12.pdf},

doi = {10.1103/PhysRevB.86.075320},

year  = {2012},

date = {2012-08-29},

urldate = {2012-01-01},

journal = {Phys. Rev. B},

volume = {86},

pages = {075320},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{carvalho2012,

title = {Distribution of cations in wurtzitic In_x Ga_1-x N and In_x Al_1-x N alloys: Consequences for energetics and quasiparticle electronic structures},

author = {Luiz Cl\'{a}udio de Carvalho and Andr\'{e} Schleife and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/carvalho12.pdf},

doi = {10.1103/PhysRevB.85.115121},

year  = {2012},

date = {2012-03-27},

urldate = {2012-01-01},

journal = {Phys. Rev. B},

volume = {85},

pages = {115121},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rinke2012,

title = {First-Principles Optical Spectra for F Centers in MgO},

author = {Patrick Rinke and Andr\'{e} Schleife and Emmanouil Kioupakis and Anderson Janotti and Claudia R\"{o}dl and Friedhelm Bechstedt and Matthias Scheffler and Chris G. Van de Walle},

url = {/wp-content/publications-data/pdf/rinke12.pdf},

doi = {10.1103/PhysRevLett.108.126404},

year  = {2012},

date = {2012-03-12},

urldate = {2012-01-01},

journal = {Phys. Rev. Lett.},

volume = {108},

pages = {126404},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2012,

title = {Real-structure effects: Absorption edge of Mg_x Zn_1-x O, Cd_x Zn_1-x O, and n-type ZnO from ab-initio calculations},

author = {Andr\'{e} Schleife and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife12.pdf},

doi = {10.1117/12.910840},

year  = {2012},

date = {2012-03-01},

urldate = {2012-01-01},

journal = {Proc. SPIE},

volume = {8263},

pages = {826309},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{17e,

title = {Clustering of N impurities in ZnO},

author = {J\"{u}rgen Furthm\"{u}ller and Fabian Hachenberg and Andr\'{e} Schleife and David Rogers and F. Hosseini Teherani and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/furthmueller12.pdf},

doi = {10.1063/1.3675867},

year  = {2012},

date = {2012-01-10},

urldate = {2012-01-01},

journal = {Appl. Phys. Lett.},

volume = {100},

pages = {022107},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{20_43,

title = {Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches},

author = {Benjamin H\"{o}ffling and Andr\'{e} Schleife and Claudia R\"{o}dl and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/hoeffling12.pdf},

doi = {10.1103/PhysRevB.85.035305},

year  = {2012},

date = {2012-01-06},

urldate = {2012-01-01},

journal = {Phys. Rev. B},

volume = {85},

pages = {035305},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2011_c,

title = {Optical Absorption in Degenerately Doped Semiconductors: Mott Transition or Mahan Excitons?},

author = {Andr\'{e} Schleife and Claudia R\"{o}dl and Frank Fuchs and Karsten Hannewald and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife11_c.pdf},

doi = {10.1103/PhysRevLett.107.236405},

year  = {2011},

date = {2011-11-30},

urldate = {2011-01-01},

journal = {Phys. Rev. Lett.},

volume = {107},

pages = {236405},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{carvalho2011,

title = {Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes},

author = {Luiz Cl\'{a}udio de Carvalho and Andr\'{e} Schleife and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/carvalho11.pdf},

doi = {10.1103/PhysRevB.84.195105},

year  = {2011},

date = {2011-11-04},

urldate = {2011-01-01},

journal = {Phys. Rev. B},

volume = {84},

pages = {195105},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{11b,

title = {Cubic inclusions in hexagonal AlN, GaN, and InN: Electronic states},

author = {A. Belabbes and L. C. de Carvalho and Andr\'{e} Schleife and F. Bechstedt},

url = {/wp-content/publications-data/pdf/belabbes_11.pdf},

doi = {10.1103/PhysRevB.84.125108},

year  = {2011},

date = {2011-09-07},

urldate = {2011-01-01},

journal = {Phys. Rev. B},

volume = {84},

pages = {125108},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{28,

title = {Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs},

author = {A. Riefer and F. Fuchs and C. R\"{o}dl and Andr\'{e} Schleife and F. Bechstedt and R. Goldhahn},

url = {/wp-content/publications-data/pdf/riefer11.pdf},

doi = {10.1103/PhysRevB.84.075218},

year  = {2011},

date = {2011-08-17},

urldate = {2011-01-01},

journal = {Phys. Rev. B},

volume = {84},

pages = {075218},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2011b,

title = {Electronic and optical properties of Mg_x Zn_1-x O and Cd_x Zn_1-x O from ab initio calculations},

author = {Andr\'{e} Schleife and C. R\"{o}dl and J. Furthm\"{u}ller and F. Bechstedt},

url = {/wp-content/publications-data/pdf/schleife11_b.pdf},

doi = {10.1088/1367-2630/13/8/085012},

year  = {2011},

date = {2011-08-16},

urldate = {2011-01-01},

journal = {New J. Phys.},

volume = {13},

pages = {085012},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{35d,

title = {Tin dioxide from first principles: Quasiparticle electronic states and optical properties},

author = {Andr\'{e} Schleife and Joel B. Varley and Frank Fuchs and Claudia R\"{o}dl and Friedhelm Bechstedt and Patrick Rinke and Anderson Janotti and Chris G. Van de Walle },

url = {/wp-content/publications-data/pdf/schleife11.pdf},

doi = {10.1103/PhysRevB.83.035116},

year  = {2011},

date = {2011-01-18},

urldate = {2011-01-01},

journal = {Phys. Rev. B},

volume = {83},

pages = {035116},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{12g,

title = {Valence-band splittings in cubic and hexagonal AlN, GaN, and InN},

author = {Luiz Cl\'{a}udio de Carvalho and Andr\'{e} Schleife and Frank Fuchs and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/carvalho10.pdf},

doi = {10.1063/1.3524234},

year  = {2010},

date = {2010-12-06},

urldate = {2010-01-01},

journal = {Appl. Phys. Lett.},

volume = {97},

pages = {232101},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{18h,

title = {Band lineup between silicon and transparent conducting oxides},

author = {B. H\"{o}ffling and Andr\'{e} Schleife and F. Fuchs and C. R\"{o}dl and F. Bechstedt},

url = {/wp-content/publications-data/pdf/hoeffling10.pdf},

doi = {10.1063/1.3464562},

year  = {2010},

date = {2010-07-23},

urldate = {2010-01-01},

journal = {Appl. Phys. Lett.},

volume = {97},

pages = {032116},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2010,

title = {Ab initio description of heterostructural alloys: Thermodynamic and structural properties of Mg_x Zn_1-x O and Cd_x Zn_1-x O},

author = {Andr\'{e} Schleife and M. Eisenacher and C. R\"{o}dl and F. Fuchs and J. Furthm\"{u}ller and F. Bechstedt},

url = {/wp-content/publications-data/pdf/schleife10.pdf},

doi = {10.1103/PhysRevB.81.245210},

year  = {2010},

date = {2010-06-17},

urldate = {2010-06-17},

journal = {Phys. Rev. B},

volume = {81},

pages = {245210},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{22,

title = {Free-carrier absorption in nitrides from first principles},

author = {Emmanouil Kioupakis and Patrick Rinke and Andr\'{e} Schleife and Friedhelm Bechstedt and Chris G. Van de Walle},

url = {/wp-content/publications-data/pdf/kioupakis10.pdf},

doi = {10.1103/PhysRevB.81.241201},

year  = {2010},

date = {2010-06-02},

urldate = {2010-06-02},

journal = {Phys. Rev. B Rapid Comm.},

volume = {81},

pages = {241201},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Band-structure and optical-transition parameters of wurtzite MgO, ZnO, and CdO from quasiparticle calculations},

author = {Andr\'{e} Schleife and Frank Fuchs and Claudia R\"{o}dl and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

doi = {10.1002/pssb.200945204},

year  = {2009},

date = {2009-08-24},

urldate = {2009-08-24},

journal = {physica status solidi (b)},

volume = {246},

number = {9},

pages = {2150-2153},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{30,

title = {Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations},

author = {Andr\'{e} Schleife and Claudia R\"{o}dl and Frank Fuchs and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife09_b.pdf},

doi = {10.1103/PhysRevB.80.035112},

year  = {2009},

date = {2009-07-10},

urldate = {2009-01-01},

journal = {Phys. Rev. B},

volume = {80},

pages = {035112},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{21b,

title = {Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations},

author = {P. D. C. King and T. D. Veal and A. Schleife and J. Z\'{u}\~{n}iga-P\'{e}rez and B. Martel and P. H. Jefferson and F. Fuchs and V. Mu\~{n}oz-Sanjos\'{e} and F. Bechstedt and C. F. McConville

},

url = {/wp-content/publications-data/pdf/king09.pdf},

doi = {10.1103/PhysRevB.79.205205},

year  = {2009},

date = {2009-05-12},

urldate = {2009-01-01},

journal = {Phys. Rev. B},

volume = {79},

pages = {205205},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{31,

title = {Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations},

author = {Andr\'{e} Schleife and Frank Fuchs and Claudia R\"{o}dl and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife09.pdf},

doi = {10.1063/1.3059569},

year  = {2009},

date = {2009-01-07},

urldate = {2009-01-01},

journal = {Appl. Phys. Lett.},

volume = {94},

pages = {012104},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{26,

title = {Observation of quantized subband states and evidence for surface electron accumulation in CdO from angle-resolved photoemission spectroscopy},

author = {L. F. J. Piper and Leyla Colakerol and P. D. C. King and A. Schleife and J. Z\'{u}\~{n}iga-P\'{e}rez and Per-Anders Glans and Tim Learmonth and A. Federov and T. D. Veal and F. Fuchs and V. Mu\~{n}oz-Sanjos\'{e} and F. Bechstedt and C. F. McConville and Kevin E. Smith},

url = {/wp-content/publications-data/pdf/piper08_b.pdf},

doi = {10.1103/PhysRevB.78.165127},

year  = {2008},

date = {2008-10-29},

urldate = {2008-01-01},

journal = {Phys. Rev. B},

volume = {78},

pages = {165127},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{27,

title = {Band structure of ZnO from resonant x-ray emission spectroscopy},

author = {A. R. H. Preston and B. J. Ruck and L. F. J. Piper and A. DeMasi and K. E. Smith and A. Schleife and F. Fuchs and F. Bechstedt and J. Chai and S. M. Durbin},

url = {/wp-content/publications-data/pdf/preston08.pdf},

doi = {10.1103/PhysRevB.78.155114},

year  = {2008},

date = {2008-10-14},

urldate = {2008-01-01},

journal = {Phys. Rev. B},

volume = {78},

pages = {155114},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{16h,

title = {Efficient O(N^2) approach to solve the Bethe-Salpeter equation for excitonic bound states},

author = {Frank Fuchs and Claudia R\"{o}dl and Andr\'{e} Schleife and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/fuchs08.pdf},

doi = {10.1103/PhysRevB.78.085103},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {Phys. Rev. B},

volume = {78},

pages = {085103},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2009_b,

title = {Ab-initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO, and CdO},

author = {Andr\'{e} Schleife and Claudia R\"{o}dl and Frank Fuchs and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt and Paul H. Jefferson and Tim D. Veal and Chris F. McConville and Louis F. J. Piper and Alexander DeMasi and Kevin E. Smith and H. L\"{o}sch and R\"{u}diger Goldhahn and Christoph Cobet and J. Z\'{u}\~{n}iga-P\'{e}rez and V. Mu\~{n}oz-Sanjos\'{e}},

url = {/wp-content/publications-data/pdf/schleife08.pdf},

doi = {10.3938/jkps.53.2811},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {J. Kor. Phys. Soc.},

volume = {53},

pages = {2811--2815},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{25b,

title = {Electronic structure of single-crystal rocksalt CdO studied by soft x-ray spectroscopies and ab initio calculations},

author = {L. F. J. Piper and Alex DeMasi and Kevin E. Smith and A. Schleife and F. Fuchs and F. Bechstedt and J. Zuniga-P\'{e}rez and V. Munoz-Sanjos\'{e}},

url = {/wp-content/publications-data/pdf/piper08.pdf},

doi = {10.1103/PhysRevB.77.125204},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {Phys. Rev. B},

volume = {77},

pages = {125204},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2007,

title = {Strain influence on valence-band ordering and excitons in ZnO: An ab initio study},

author = {Andr\'{e} Schleife and Claudia R\"{o}dl and Frank Fuchs and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife07.pdf},

doi = {10.1063/1.2825277},

year  = {2007},

date = {2007-12-14},

urldate = {2007-12-14},

journal = {Appl. Phys. Lett.},

volume = {91},

pages = {241915},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{schleife2006,

title = {First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs},

author = {Andr\'{e} Schleife and Frank Fuchs and J\"{u}rgen Furthm\"{u}ller and Friedhelm Bechstedt},

url = {/wp-content/publications-data/pdf/schleife06.pdf},

doi = {10.1103/PhysRevB.73.245212},

year  = {2006},

date = {2006-06-21},

urldate = {2006-06-21},

journal = {Phys. Rev. B},

volume = {73},

pages = {245212},

keywords = {},

pubstate = {published},

tppubtype = {article}

}