Prof. Dr. André Schleife

2017
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. 32, 1–8 (2017).PDF icon schleife16.pdf (692.22 KB)
Draeger, E. W. et al. Massively parallel first-principles simulation of electron dynamics in materials. J. Parallel Distr. Com. 106, 205-214 (2017).
2016
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).
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)
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)
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)