Publications

Found 60 results
2017
Draeger, E. W. et al. Massively parallel first-principles simulation of electron dynamics in materials. Journal of Parallel and Distributed Computing (2017). doi:10.1016/j.jpdc.2017.02.005
Lim, S. Jun, Schleife, A. & Smith, A. M. . Optical determination of crystal phase in semiconductor nanocrystals. Nat. Comm. 8, 14849 (2017).PDF icon lim2017.pdf (1.89 MB)
Choi, G. - M. , Schleife, A. & Cahill, D. G. . Optical-helicity-driven magnetization dynamics in metallic ferromagnets. Nat. Commun. 8, 15085 (2017).PDF icon choi17.pdf (405.51 KB)
McAuliffe, R. D. et al. Structural, Electronic, and Optical Properties of K2Sn3O7 with an Offset Hollandite Structure. Inorganic Chemistry ASAP (2017). doi:10.1021/acs.inorgchem.6b03007
2016
Mansbach, R. et al. Computational Modules for the MatSE Undergraduate Curriculum. 2016 ASEE Annual Conference & Exposition (American Society for Engineering Education, 2016). at <https://www.asee.org/public/conferences/64/papers/16940/view>PDF icon mansbach2016.pdf (267.09 KB)
Shen, J. - X. , Schleife, A. , Janotti, A. & Van de Walle, C. G. . Effects of La 5d and 4f states on the electronic and optical properties of LaAlO3. Phys. Rev. B 94, 205203 (2016).PDF icon shen2016.pdf (978.32 KB)
Lim, A. et al. Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State. Phys. Rev. Lett. 116, 043201 (2016).PDF icon lim2016.pdf (337.46 KB)
Schleife, A. , Zhang, X. , Li, Q. , Erhart, P. & berg, D. Å. . Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr$_3$, BaI$_2$, and SrI$_2$. J. Mater. Res. 1–8 (2016). doi:10.1557/jmr.2016.395PDF icon schleife16.pdf (692.22 KB)
Draeger, E. W. et al. Massively Parallel First-Principles Simulation of Electron Dynamics in Materials. 2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS) 832-843 (2016). doi:10.1109/IPDPS.2016.46PDF icon draeger2016.pdf (1.06 MB)
Lim, S. Jun, Ma, L. , Schleife, A. & Smith, A. M. . Quantum dot surface engineering: Toward inert fluorophores with compact size and bright, stable emission. Coordin. Chem. Rev. 320-321, 216–237 (2016).
Mansbach, R. et al. Reforming an undergraduate materials science curriculum with computational modules. J. Materials Education 38, 161–174 (2016).PDF icon mansbach16.pdf (563.15 KB)
2015
Schleife, A. , Kanai, Y. & Correa, A. A. . Accurate atomistic first-principles calculations of electronic stopping. Phys. Rev. B 91, 014306 (2015).PDF icon schleife2015b.pdf (581.93 KB)
McAllister, A. , Aberg, D. , Schleife, A. & Kioupakis, E. . Auger recombination in sodium-iodide scintillators from first principles. Appl. Phys. Lett. 106, 141901 (2015).PDF icon mcallister2015.pdf (1.08 MB)
Varley, J. B. & Schleife, A. . Bethe-Salpeter calculation of optical-absorption spectra of In$_2$O$_3$ and Ga$_2$O$_3$. Semicond. Sci. Tech. 30, 024010 (2015).PDF icon This is an author-created, un-copyedited version of an article published in SST. (358.07 KB)
Erhart, P. , Sadigh, B. , Schleife, A. & Aberg, D. . First-principles study of codoping in lanthanum bromide. Phys. Rev. B 91, 165206 (2015).PDF icon erhart15.pdf (781.63 KB)
Reeves, K. G. , Schleife, A. , Correa, A. A. & Kanai, Y. . Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study. Nano Lett. 15, 6429–6433 (2015).
2014
Aberg, D. , Sadigh, B. , Schleife, A. & Erhart, P. . Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations. Appl. Phys. Lett. 104, 211908 (2014).PDF icon aberg14.pdf (626.38 KB)
Rödl, C. & Schleife, A. . Photoemission spectra and effective masses of n- and p-type oxide semiconductors from first principles: ZnO, CdO, SnO2, MnO, and NiO. Phys. Status Solidi A 211, 74-81 (2014).
Schleife, A. , Draeger, E. W. , Anisimov, V. M. , Correa, A. A. & Kanai, Y. . Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers. Comput. Sci. Eng. 16, 54–60 (2014).PDF icon (c) 2014 IEEE. One print or electronic copy may be made for personal use only. (4.31 MB)
Erhart, P. , Schleife, A. , Sadigh, B. & Aberg, D. . Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI$_2$ from many-body perturbation theory. Phys. Rev. B 89, 075132 (2014).PDF icon erhart14.pdf (1.45 MB)
2013
de Carvalho, L. Cláudio, Schleife, A. , Furthmüller, J. & Bechstedt, F. . 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. Phys. Rev. B 87, 195211 (2013).PDF icon carvalho13.pdf (3.5 MB)
Varley, J. B. , Schleife, A. , Janotti, A. & Van de Walle, C. G. . Ambipolar doping in SnO. Appl. Phys. Lett. 103, 082118 (2013).PDF icon varley2013.pdf (718.43 KB)
Schleife, A. , Varley, J. B. , Janotti, A. & Van de Walle, C. G. . Conductivity and transparency of TiO$_2$ from first principles. Proc. SPIE 8822, 882205 (2013).PDF icon (c) 2013 Society of Photo-Optical Instrumentation Engineers. One print or electronic copy may be made for personal use only. (3.29 MB)
Wagner, M. R. et al. Effects of strain on the valence band structure and exciton-polariton energies in ZnO. Phys. Rev. B 88, 235210 (2013).PDF icon wagner13.pdf (1.27 MB)
Schleife, A. , Rinke, P. , Bechstedt, F. & Van de Walle, C. G. . Enhanced Optical Absorption Due to Symmetry Breaking in TiO_2(1-x) S_2x Alloys. J. Phys. Chem. C 117, 4189–4193 (2013).
Schleife, A. et al. Erratum: Tin dioxide from first principles: Quasiparticle electronic states and optical properties [Phys. Rev. B 83, 035116 (2011)]. Phys. Rev. B 87, 239901 (2013).PDF icon schleife13_b.pdf (87.4 KB)
Farahani, S. K. Vashegh, McConville, C. F. , Veal, T. D. & Schleife, A. . Impact of degenerate n-doping on the optical absorption edge in transparent conducting cadmium oxide. Proc. SPIE 8626, 862604 (2013).PDF icon (c) 2013 Society of Photo-Optical Instrumentation Engineers. One print or electronic copy may be made for personal use only. (614.7 KB)
2012
Schleife, A. & Bechstedt, F. . Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides. J. Mater. Res. 27, 2180–2189 (2012).PDF icon schleife12_c.pdf (750.3 KB)
Höffling, B. , Schleife, A. , Rödl, C. & Bechstedt, F. . Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches. Phys. Rev. B 85, 035305 (2012).PDF icon hoeffling12.pdf (451.21 KB)
Furthmüller, J. et al. Clustering of N impurities in ZnO. Appl. Phys. Lett. 100, 022107 (2012).PDF icon furthmueller12.pdf (1.19 MB)
de Carvalho, L. Cláudio, Schleife, A. , Furthmüller, J. & Bechstedt, F. . 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. Phys. Rev. B 85, 115121 (2012).PDF icon carvalho12.pdf (2.41 MB)
Küfner, S. , Schleife, A. , Höffling, B. & Bechstedt, F. . Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO_2. Phys. Rev. B 86, 075320 (2012).PDF icon kuefner12.pdf (3.68 MB)
Rinke, P. et al. First-Principles Optical Spectra for F Centers in MgO. Phys. Rev. Lett. 108, 126404 (2012).PDF icon rinke12.pdf (393.27 KB)
Schleife, A. , Draeger, E. W. , Kanai, Y. & Correa, A. A. . Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations. J. Chem. Phys. 137, 22A546 (2012).PDF icon Copyright (2012) American Institute of Physics. (1.63 MB)
Schleife, A. & Bechstedt, F. . 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. Proc. SPIE 8263, 826309 (2012).PDF icon (c) 2012 Society of Photo-Optical Instrumentation Engineers. One print or electronic copy may be made for personal use only. (746.33 KB)
Kronenberger, A. et al. Structural, electrical, and optical properties of hydrogen-doped ZnO films. Phys. Rev. B 86, 115334 (2012).PDF icon kronenberger12.pdf (809.02 KB)
2011
Belabbes, A. , de Carvalho, L. Cláudio, Schleife, A. & Bechstedt, F. . Cubic inclusions in hexagonal AlN, GaN, and InN: Electronic states. Phys. Rev. B 84, 125108 (2011).PDF icon belabbes11.pdf (1.25 MB)
Schleife, A. . Electronic and optical properties of MgO, ZnO, and CdO. (Südwestdeutscher Verlag für Hochschulschriften, 2011).
Schleife, A. , Rödl, C. , Furthmüller, J. & Bechstedt, F. . Electronic and optical properties of Mg_x Zn_1-x O and Cd_x Zn_1-x O from ab initio calculations. New J. Phys. 13, 085012 (2011).PDF icon schleife11_b.pdf (2 MB)
de Carvalho, L. Cláudio, Schleife, A. & Bechstedt, F. . Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes. Phys. Rev. B 84, 195105 (2011).PDF icon carvalho11.pdf (1 MB)
Riefer, A. et al. Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs. Phys. Rev. B 84, 075218 (2011).PDF icon riefer11.pdf (1.06 MB)
Schleife, A. , Rödl, C. , Fuchs, F. , Hannewald, K. & Bechstedt, F. . Optical Absorption in Degenerately Doped Semiconductors: Mott Transition or Mahan Excitons?. Phys. Rev. Lett. 107, 236405 (2011).PDF icon schleife11_c.pdf (427.9 KB)
Schleife, A. et al. Tin dioxide from first principles: Quasiparticle electronic states and optical properties. Phys. Rev. B 83, 035116 (2011).PDF icon schleife11.pdf (797.11 KB)
2010
Schleife, A. et al. Ab initio description of heterostructural alloys: Thermodynamic and structural properties of Mg_x Zn_1-x O and Cd_x Zn_1-x O. Phys. Rev. B 81, 245210 (2010).PDF icon schleife10.pdf (904.2 KB)
Höffling, B. , Schleife, A. , Fuchs, F. , Rödl, C. & Bechstedt, F. . Band lineup between silicon and transparent conducting oxides. Appl. Phys. Lett. 97, 032116 (2010).PDF icon hoeffling10.pdf (289.32 KB)
Schleife, A. . Exciting Imperfection: Real-structure effects in magnesium-, cadmium-, and zinc-oxide. Dr. rer. nat. (Ph.D.), (2010).PDF icon andre_schleife_dissertation.pdf (12.62 MB)
Kioupakis, E. , Rinke, P. , Schleife, A. , Bechstedt, F. & Van de Walle, C. G. . Free-carrier absorption in nitrides from first principles. Phys. Rev. B Rapid Comm. 81, 241201 (2010).PDF icon kioupakis10.pdf (368.73 KB)
de Carvalho, L. Cláudio, Schleife, A. , Fuchs, F. & Bechstedt, F. . Valence-band splittings in cubic and hexagonal AlN, GaN, and InN. Appl. Phys. Lett. 97, 232101 (2010).PDF icon carvalho10.pdf (168.93 KB)
2009
Schleife, A. , Fuchs, F. , Rödl, C. , Furthmüller, J. & Bechstedt, F. . Band-structure and optical-transition parameters of wurtzite MgO, ZnO, and CdO from quasiparticle calculations. Phys. Status Solidi B 246, 2150–2153 (2009).
Schleife, A. , Fuchs, F. , Rödl, C. , Furthmüller, J. & Bechstedt, F. . Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations. Appl. Phys. Lett. 94, 012104 (2009).PDF icon schleife09.pdf (97.54 KB)
Schleife, A. , Rödl, C. , Fuchs, F. , Furthmüller, J. & Bechstedt, F. . Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations. Phys. Rev. B 80, 035112 (2009).PDF icon schleife09_b.pdf (494.29 KB)
King, P. D. C. et al. Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations. Phys. Rev. B 79, 205205 (2009).PDF icon king09.pdf (308.86 KB)
2008
Schleife, A. et al. Ab-initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO, and CdO. J. Kor. Phys. Soc. 53, 2811–2815 (2008).PDF icon schleife08.pdf (624.51 KB)
Preston, A. R. H. et al. Band structure of ZnO from resonant x-ray emission spectroscopy. Phys. Rev. B 78, 155114 (2008).PDF icon preston08.pdf (670.81 KB)
Fuchs, F. , Rödl, C. , Schleife, A. & Bechstedt, F. . Efficient O(N^2) approach to solve the Bethe-Salpeter equation for excitonic bound states. Phys. Rev. B 78, 085103 (2008).PDF icon fuchs08.pdf (393.7 KB)
Piper, L. F. J. et al. Electronic structure of single-crystal rocksalt CdO studied by soft x-ray spectroscopies and ab initio calculations. Phys. Rev. B 77, 125204 (2008).PDF icon piper08.pdf (357.23 KB)
Piper, L. F. J. et al. Observation of quantized subband states and evidence for surface electron accumulation in CdO from angle-resolved photoemission spectroscopy. Phys. Rev. B 78, 165127 (2008).PDF icon piper08_b.pdf (298.49 KB)
2007
Schleife, A. , Rödl, C. , Fuchs, F. , Furthmüller, J. & Bechstedt, F. . Strain influence on valence-band ordering and excitons in ZnO: An ab initio study. Appl. Phys. Lett. 91, 241915 (2007).PDF icon schleife07.pdf (219.26 KB)
2006
Schleife, A. . Ab-initio Untersuchungen elektronischer und optischer Eigenschaften von Gruppe-II-Oxiden. Diploma (M. Sc.), (2006).PDF icon diploma_thesis_andre_schleife.pdf (1.65 MB)
Schleife, A. , Fuchs, F. , Furthmüller, J. & Bechstedt, F. . First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs. Phys. Rev. B 73, 245212 (2006).PDF icon schleife06.pdf (320.94 KB)