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2006

First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs

Schleife, A., Fuchs, F., Furthmüller, J. & Bechstedt, F., Jun 29 2006, In : Physical Review B - Condensed Matter and Materials Physics. 73, 24, 245212.

Research output: Contribution to journalArticle

2007

Strain influence on valence-band ordering and excitons in ZnO: An ab initio study

Schleife, A., Rödl, C., Fuchs, F., Furthmüller, J. & Bechstedt, F., Dec 20 2007, In : Applied Physics Letters. 91, 24, 241915.

Research output: Contribution to journalArticle

2008

Ab-initio studies of electronic and spectroscopic properties of MgO, ZnO and CdO

Schleife, A., Rödl, C., Fuchs, F., Furthmüller, J., Bechstedt, F., Jefferson, P. H., Veal, T. D., McConville, C. F., Piper, L. F. J., DeMasi, A., Smith, K. E., Lösch, H., Goldhahn, R., Cobet, C., Zúñiga-Pérez, J. & Muñoz-Sanjosé, V., Nov 2008, In : Journal of the Korean Physical Society. 53, 5 PART 2, p. 2811-2815 5 p.

Research output: Contribution to journalArticle

Band structure of ZnO from resonant x-ray emission spectroscopy

Preston, A. R. H., Ruck, B. J., Piper, L. F. J., Demasi, A., Smith, K. E., Schleife, A., Fuchs, F., Bechstedt, F., Chai, J. & Durbin, S. M., Oct 14 2008, In : Physical Review B - Condensed Matter and Materials Physics. 78, 15, 155114.

Research output: Contribution to journalArticle

Efficient O (N2) approach to solve the Bethe-Salpeter equation for excitonic bound states

Fuchs, F., Rödl, C., Schleife, A. & Bechstedt, F., Aug 5 2008, In : Physical Review B - Condensed Matter and Materials Physics. 78, 8, 085103.

Research output: Contribution to journalArticle

Electronic structure of single-crystal rocksalt CdO studied by soft x-ray spectroscopies and ab initio calculations

Piper, L. F. J., DeMasi, A., Smith, K. E., Schleife, A., Fuchs, F., Bechstedt, F., Zuniga-Pérez, J. & Munoz-Sanjosé, V., Mar 10 2008, In : Physical Review B - Condensed Matter and Materials Physics. 77, 12, 125204.

Research output: Contribution to journalArticle

Observation of quantized subband states and evidence for surface electron accumulation in CdO from angle-resolved photoemission spectroscopy

Piper, L. F. J., Colakerol, L., King, P. D. C., Schleife, A., Zúñiga-Pérez, J., Glans, P. A., Learmonth, T., Federov, A., Veal, T. D., Fuchs, F., Muñoz-Sanjosé, V., Bechstedt, F., McConville, C. F. & Smith, K. E., Oct 29 2008, In : Physical Review B - Condensed Matter and Materials Physics. 78, 16, 165127.

Research output: Contribution to journalArticle

2009

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

Schleife, A., Fuchs, F., Rödl, C., Furthmüller, J. & Bechstedt, F., Sep 2009, In : Physica Status Solidi (B) Basic Research. 246, 9, p. 2150-2153 4 p.

Research output: Contribution to journalArticle

Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations

Schleife, A., Fuchs, F., Rödl, C., Furthmüller, J. & Bechstedt, F., Jan 19 2009, In : Applied Physics Letters. 94, 1, 012104.

Research output: Contribution to journalArticle

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

Schleife, A., Rödl, C., Fuchs, F., Furthmüller, J. & Bechstedt, F., Aug 6 2009, In : Physical Review B - Condensed Matter and Materials Physics. 80, 3, 035112.

Research output: Contribution to journalArticle

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

King, P. D. C., Veal, T. D., Schleife, A., Zúñiga-Pérez, J., Martel, B., Jefferson, P. H., Fuchs, F., Muñoz-Sanjosé, V., Bechstedt, F. & McConville, C. F., May 1 2009, In : Physical Review B - Condensed Matter and Materials Physics. 79, 20, 205205.

Research output: Contribution to journalArticle

2010

Ab initio description of heterostructural alloys: Thermodynamic and structural properties of Mgx Zn1-xO and Cd xZn1-xO

Schleife, A., Eisenacher, M., Rödl, C., Fuchs, F., Furthmüller, J. & Bechstedt, F., Jun 17 2010, In : Physical Review B - Condensed Matter and Materials Physics. 81, 24, 245210.

Research output: Contribution to journalArticle

Band lineup between silicon and transparent conducting oxides

Höffling, B., Schleife, A., Fuchs, F., Rödl, C. & Bechstedt, F., Jul 19 2010, In : Applied Physics Letters. 97, 3, 032116.

Research output: Contribution to journalArticle

Free-carrier absorption in nitrides from first principles

Kioupakis, E., Rinke, P., Schleife, A., Bechstedt, F. & Van De Walle, C. G., Jun 2 2010, In : Physical Review B - Condensed Matter and Materials Physics. 81, 24, 241201.

Research output: Contribution to journalArticle

Valence-band splittings in cubic and hexagonal AlN, GaN, and InN

Cláudio De Carvalho, L., Schleife, A., Fuchs, F. & Bechstedt, F., Dec 6 2010, In : Applied Physics Letters. 97, 23, 232101.

Research output: Contribution to journalArticle

2011

Cubic inclusions in hexagonal AlN, GaN, and InN: Electronic states

Belabbes, A., De Carvalho, L. C., Schleife, A. & Bechstedt, F., Sep 7 2011, In : Physical Review B - Condensed Matter and Materials Physics. 84, 12, 125108.

Research output: Contribution to journalArticle

Electronic and optical properties of MgxZn1-xO and CdxZn1-xO from ab initio calculations

Schleife, A., Rödl, C., Furthmüller, J. & Bechstedt, F., Aug 2011, In : New Journal of Physics. 13, 085012.

Research output: Contribution to journalArticle

Influence of exchange and correlation on structural and electronic properties of AlN, GaN, and InN polytypes

De Carvalho, L. C., Schleife, A. & Bechstedt, F., Nov 4 2011, In : Physical Review B - Condensed Matter and Materials Physics. 84, 19, 195105.

Research output: Contribution to journalArticle

Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs

Riefer, A., Fuchs, F., Rödl, C., Schleife, A., Bechstedt, F. & Goldhahn, R., Aug 17 2011, In : Physical Review B - Condensed Matter and Materials Physics. 84, 7, 075218.

Research output: Contribution to journalArticle

Optical absorption in degenerately doped semiconductors: Mott transition or Mahan excitons?

Schleife, A., Rödl, C., Fuchs, F., Hannewald, K. & Bechstedt, F., Nov 30 2011, In : Physical review letters. 107, 23, 236405.

Research output: Contribution to journalArticle

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

Schleife, A., Varley, J. B., Fuchs, F., Rödl, C., Bechstedt, F., Rinke, P., Janotti, A. & Van De Walle, C. G., Jan 18 2011, In : Physical Review B - Condensed Matter and Materials Physics. 83, 3, 035116.

Research output: Contribution to journalArticle

2012

Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches

Höffling, B., Schleife, A., Rödl, C. & Bechstedt, F., Jan 6 2012, In : Physical Review B - Condensed Matter and Materials Physics. 85, 3, 035305.

Research output: Contribution to journalArticle

Clustering of N impurities in ZnO

Furthmüller, J., Hachenberg, F., Schleife, A., Rogers, D., Hosseini Teherani, F. & Bechstedt, F., Jan 9 2012, In : Applied Physics Letters. 100, 2, 022107.

Research output: Contribution to journalArticle

Distribution of cations in wurtzitic In xGa 1-xN and In xAl 1-xN alloys: Consequences for energetics and quasiparticle electronic structures

De Carvalho, L. C., Schleife, A., Furthmüller, J. & Bechstedt, F., Mar 27 2012, In : Physical Review B - Condensed Matter and Materials Physics. 85, 11, 115121.

Research output: Contribution to journalArticle

Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO 2

Küfner, S., Schleife, A., Höffling, B. & Bechstedt, F., Aug 29 2012, In : Physical Review B - Condensed Matter and Materials Physics. 86, 7, 075320.

Research output: Contribution to journalArticle

First-principles optical spectra for F centers in MgO

Rinke, P., Schleife, A., Kioupakis, E., Janotti, A., Rödl, C., Bechstedt, F., Scheffler, M. & Van De Walle, C. G., Mar 20 2012, In : Physical review letters. 108, 12, 126404.

Research output: Contribution to journalArticle

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations

Schleife, A., Draeger, E. W., Kanai, Y. & Correa, A. A., Dec 14 2012, In : Journal of Chemical Physics. 137, 22, 22A546.

Research output: Contribution to journalArticle

Structural, electrical, and optical properties of hydrogen-doped ZnO films

Kronenberger, A., Polity, A., Hofmann, D. M., Meyer, B. K., Schleife, A. & Bechstedt, F., Sep 28 2012, In : Physical Review B - Condensed Matter and Materials Physics. 86, 11, 115334.

Research output: Contribution to journalArticle

2013

Ab initio calculation of optical properties with excitonic effects in wurtzite InxGa1-xN and InxAl1-xN alloys

De Carvalho, L. C., Schleife, A., Furthmüller, J. & Bechstedt, F., May 31 2013, In : Physical Review B - Condensed Matter and Materials Physics. 87, 19, 195211.

Research output: Contribution to journalArticle

Ambipolar doping in SnO

Varley, J. B., Schleife, A., Janotti, A. & Van De Walle, C. G., Aug 19 2013, In : Applied Physics Letters. 103, 8, 082118.

Research output: Contribution to journalArticle

Effects of strain on the valence band structure and exciton-polariton energies in ZnO

Wagner, M. R., Callsen, G., Reparaz, J. S., Kirste, R., Hoffmann, A., Rodina, A. V., Schleife, A., Bechstedt, F. & Phillips, M. R., Dec 30 2013, In : Physical Review B - Condensed Matter and Materials Physics. 88, 23, 235210.

Research output: Contribution to journalArticle

Enhanced optical absorption due to symmetry breaking in TiO 2(1-x)S2x alloys

Schleife, A., Rinke, P., Bechstedt, F. & Van De Walle, C. G., Mar 11 2013, In : Journal of Physical Chemistry C. 117, 8, p. 4189-4193 5 p.

Research output: Contribution to journalArticle

2014

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations

Åberg, D., Sadigh, B., Schleife, A. & Erhart, P., May 26 2014, In : Applied Physics Letters. 104, 21, 211908.

Research output: Contribution to journalArticle

Quantum dynamics simulation of electrons in materials on high-performance computers

Schleife, A., Draeger, E. W., Anisimov, V. M., Correa, A. A. & Kanai, Y., Sep 1 2014, In : Computing in Science and Engineering. 16, 5, p. 54-60 7 p., 6924632.

Research output: Contribution to journalArticle

2015

Accurate atomistic first-principles calculations of electronic stopping

Schleife, A., Kanai, Y. & Correa, A. A., Jan 20 2015, In : Physical Review B - Condensed Matter and Materials Physics. 91, 1, 014306.

Research output: Contribution to journalArticle

Auger recombination in sodium-iodide scintillators from first principles

McAllister, A., Åberg, D., Schleife, A. & Kioupakis, E., Apr 6 2015, In : Applied Physics Letters. 106, 14, 141901.

Research output: Contribution to journalArticle

Bethe-Salpeter calculation of optical-absorption spectra of In2O3 and Ga2O3

Varley, J. B. & Schleife, A., Feb 1 2015, In : Semiconductor Science and Technology. 30, 2, 024010.

Research output: Contribution to journalArticle

First-principles study of codoping in lanthanum bromide

Erhart, P., Sadigh, B., Schleife, A. & Åberg, D., Apr 30 2015, In : Physical Review B - Condensed Matter and Materials Physics. 91, 16, 165206.

Research output: Contribution to journalArticle

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

Reeves, K. G., Schleife, A., Correa, A. A. & Kanai, Y., Oct 14 2015, In : Nano letters. 15, 10, p. 6429-6433 5 p.

Research output: Contribution to journalArticle

2016

Effects of la 5d and 4f states on the electronic and optical properties of LaAlO3

Shen, J. X., Schleife, A., Janotti, A. & Van De Walle, C. G., Nov 22 2016, In : Physical Review B. 94, 20, 205203.

Research output: Contribution to journalArticle

Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State

Lim, A., Foulkes, W. M. C., Horsfield, A. P., Mason, D. R., Schleife, A., Draeger, E. W. & Correa, A. A., Jan 27 2016, In : Physical review letters. 116, 4, 043201.

Research output: Contribution to journalArticle

2017

Carrier-Specific Femtosecond XUV Transient Absorption of PbI2 Reveals Ultrafast Nonradiative Recombination

Lin, M. F., Verkamp, M. A., Leveillee, J., Ryland, E. S., Benke, K., Zhang, K., Weninger, C., Shen, X., Li, R., Fritz, D., Bergmann, U., Wang, X., Schleife, A. & Vura-Weis, J., Dec 21 2017, In : Journal of Physical Chemistry C. 121, 50, p. 27886-27893 8 p.

Research output: Contribution to journalArticle

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

Schleife, A., Zhang, X., Li, Q., Erhart, P. & Åberg, D., Jan 13 2017, In : Journal of Materials Research. 32, 1, p. 56-63 8 p.

Research output: Contribution to journalArticle

Massively parallel first-principles simulation of electron dynamics in materials

Draeger, E. W., Andrade, X., Gunnels, J. A., Bhatele, A., Schleife, A. & Correa, A. A., Aug 1 2017, In : Journal of Parallel and Distributed Computing. 106, p. 205-214 10 p.

Research output: Contribution to journalArticle

Optical determination of crystal phase in semiconductor nanocrystals

Lim, S. J., Schleife, A. & Smith, A. M., May 17 2017, In : Nature communications. 8, 14849.

Research output: Contribution to journalArticle

Optical-helicity-driven magnetization dynamics in metallic ferromagnets

Choi, G. M., Schleife, A. & Cahill, D. G., Apr 18 2017, In : Nature communications. 8, 15085.

Research output: Contribution to journalArticle

Structural, Electronic, and Optical Properties of K2Sn3O7 with an Offset Hollandite Structure

McAuliffe, R. D., Miller, C. A., Zhang, X., Hulbert, B. S., Huq, A., Dela Cruz, C., Schleife, A. & Shoemaker, D. P., Mar 6 2017, In : Inorganic Chemistry. 56, 5, p. 2914-2918 5 p.

Research output: Contribution to journalArticle

2018

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

Lee, C. W. & Schleife, A., Oct 1 2018, In : European Physical Journal B. 91, 10, 222.

Research output: Contribution to journalArticle