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2020

New Family of Anisotropic Zinc-Based Semiconductors in a Shallow Energy Landscape

Bhutani, A., Zhang, X., Behera, P., Thiruvengadam, R., Murray, S. E., Schleife, A. & Shoemaker, D. P., Jan 14 2020, In : Chemistry of Materials. 32, 1, p. 326-332 7 p.

Research output: Contribution to journalArticle

2019

Free-electron effects on the optical absorption of the hybrid perovskite CH3NH3PbI3 from first principles

Leveillee, J. & Schleife, A., Jul 19 2019, In : Physical Review B. 100, 3, 035205.

Research output: Contribution to journalArticle

Hot-Electron-Mediated Ion Diffusion in Semiconductors for Ion-Beam Nanostructuring

Lee, C. W. & Schleife, A., Jun 12 2019, In : Nano letters. 19, 6, p. 3939-3947 9 p.

Research output: Contribution to journalArticle

In-plane hexagonal antiferromagnet in the Cu-Mn-As system Cu0.82Mn1.18As

Karigerasi, M. H., Kang, K., Ramanathan, A., Gray, D. L., Frontzek, M. D., Cao, H., Schleife, A. & Shoemaker, D. P., Nov 27 2019, In : Physical Review Materials. 3, 11, 111402.

Research output: Contribution to journalArticle

Magneto-optic response of the metallic antiferromagnet Fe2As to ultrafast temperature excursions

Yang, K., Kang, K., Diao, Z., Ramanathan, A., Karigerasi, M. H., Shoemaker, D. P., Schleife, A. & Cahill, D. G., Dec 23 2019, In : Physical Review Materials. 3, 12, 124408.

Research output: Contribution to journalArticle

Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design

Kang, K., Kononov, A., Lee, C. W., Leveillee, J. A., Shapera, E. P., Zhang, X. & Schleife, A., Apr 1 2019, In : Computational Materials Science. 160, p. 207-216 10 p.

Research output: Contribution to journalArticle

Revealing the Sequence-Structure-Electronic Property Relation of Self-Assembling π-Conjugated Oligopeptides by Molecular and Quantum Mechanical Modeling

Thurston, B. A., Shapera, E. P., Tovar, J. D., Schleife, A. & Ferguson, A. L., Nov 26 2019, In : Langmuir. 35, 47, p. 15221-15231 11 p.

Research output: Contribution to journalArticle

Solid-State Divalent Ion Conduction in ZnPS3

Martinolich, A. J., Lee, C. W., Lu, I. T., Bevilacqua, S. C., Preefer, M. B., Bernardi, M., Schleife, A. & See, K. A., May 28 2019, In : Chemistry of Materials. 31, 10, p. 3652-3661 10 p.

Research output: Contribution to journalArticle

Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles

Wagner, C., Schuster, J. & Schleife, A., Feb 20 2019, In : Physical Review B. 99, 7, 075140.

Research output: Contribution to journalArticle

Tuning Electronic Structure in Layered Hybrid Perovskites with Organic Spacer Substitution

Leveillee, J., Katan, C., Even, J., Ghosh, D., Nie, W., Mohite, A. D., Tretiak, S., Schleife, A. & Neukirch, A. J., Dec 11 2019, In : Nano letters. 19, 12, p. 8732-8740 9 p.

Research output: Contribution to journalArticle

Ultralow shear modulus of incommensurate [SnSe]n[MoSe2]n layers synthesized by the method of modulated elemental reactants

Li, D., Schleife, A., Cahill, D. G., Mitchson, G. & Johnson, D. C., Apr 26 2019, In : Physical Review Materials. 3, 4, 043607.

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

Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites

Leveillee, J., Katan, C., Zhou, L., Mohite, A. D., Even, J., Tretiak, S., Schleife, A. & Neukirch, A. J., Oct 29 2018, In : Physical Review Materials. 2, 10, 105406.

Research output: Contribution to journalArticle

Nonequilibrium BN-ZnO: Optical properties and excitonic effects from first principles

Zhang, X. & Schleife, A., Mar 12 2018, In : Physical Review B. 97, 12, 125201.

Research output: Contribution to journalArticle

Optical properties of In2O3 from experiment and first-principles theory: Influence of lattice screening

Schleife, A., Neumann, M. D., Esser, N., Galazka, Z., Gottwald, A., Nixdorf, J., Goldhahn, R. & Feneberg, M., May 2018, In : New Journal of Physics. 20, 5, 053016.

Research output: Contribution to journalArticle

Optimization of anisotropic photonic density of states for Raman cooling of solids

Chen, Y. C., Ghosh, I., Schleife, A., Carney, P. S. & Bahl, G., Apr 16 2018, In : Physical Review A. 97, 4, 043835.

Research output: Contribution to journalArticle

Voltage-induced switching of an antiferromagnetically ordered topological Dirac semimetal

Kim, Y., Kang, K., Schleife, A. & Gilbert, M. J., Apr 18 2018, In : Physical Review B. 97, 13, 134415.

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

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

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

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

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

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

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