If you made any changes in Pure, your changes will be visible here soon.

Research Output 2006 2019

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

Perovskite
Light absorption
free electrons
optical absorption
Electrons

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

Hot electrons
hot electrons
Ion beams
ion beams
Ions

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

pushing
Electronic states
Time-dependent Density Functional Theory
Accelerate
Electronics

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

Oligopeptides
assembling
Electronic properties
Peptides
peptides

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

Ions
Divalent Cations
Positive ions
Insulating materials
Ionic conductivity

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

Carbon Nanotubes
Carbon nanotubes
Screening
screening
Optical properties

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

perovskites
Perovskite
spacers
Electronic structure
Substitution reactions

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

Elastic constants
elastic properties
Elastic moduli
shear
acoustic measurement
2018
Materials science
Curricula
Teaching
Students
Education

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

Halogens
perovskites
Optoelectronic devices
Perovskite
halogens

Measuring student learning of crystal structures using computer-based visualizations

Gentry, S. P., Faltens, T., Wheeler, W. A. & Schleife, A., Jun 23 2018, In : ASEE Annual Conference and Exposition, Conference Proceedings. 2018-June

Research output: Contribution to journalConference article

Visualization
Crystal structure
Students
Drawing (graphics)
Materials science

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

Zinc Oxide
Boron nitride
boron nitrides
Zinc oxide
zinc oxides
Magnesium Oxide
Protons
Ions
Electrons

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

screening
optical properties
electron scattering
experimentation
electrons

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

photonics
cooling
optimization
Raman spectra
laser cooling

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

Metalloids
metalloids
Chemical potential
Electric potential
electric potential
2017

Carrier- and element-specific femtosecond XUV transient absorption of hybrid lead halide perovskites

Lin, M. F., Verkamp, M., Leveillee, J., Ryland, E., Benke, K., Zhang, K., Schleife, A. & Vura-Weis, J., Jan 1 2017, Laser Science, LS 2017. OSA - The Optical Society, Vol. Part F68-LS 2017.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Lead
Absorption spectroscopy
Electrons

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

Electron diffraction
electron diffraction
Conduction bands
conduction bands
Core levels

Computational curriculum for MatSE undergraduates

Kononov, A., Bellon, P., Bretl, T., Ferguson, A. L., Herman, G. L., Kilian, K. A., Krogstad, J. A., Leal, C., Maass, R., Schleife, A., Shang, J. K., Trinkle, D. R. & West, M., Jun 24 2017, In : ASEE Annual Conference and Exposition, Conference Proceedings. 2017-June

Research output: Contribution to journalConference article

Materials science
Curricula
Engineering education
Computational methods
Teaching

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

Excitons
Phosphors
scintillation counters
Energy dissipation
Optical properties

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

First-principles
Molecular Dynamics
Electron
Molecular dynamics
Electrons

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

Quantum Dots
Nanoparticles
Nanocrystals
nanocrystals
Semiconductor materials

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

Magnets
Torque
torque
Magnetization
Faraday effect

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

Electronic properties
Oxides
Structural properties
Optical properties
optical properties
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

Conduction bands
Electronic properties
Optical properties
Crystal atomic structure
optical properties

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

excitation
electrons
thresholds
stopping power
electronics

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., Jul 18 2016, Proceedings - 2016 IEEE 30th International Parallel and Distributed Processing Symposium, IPDPS 2016. Institute of Electrical and Electronics Engineers Inc., p. 832-841 10 p. 7516080. (Proceedings - 2016 IEEE 30th International Parallel and Distributed Processing Symposium, IPDPS 2016).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Molecular dynamics
Electrons
Atoms
Supercomputers
Communication

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

Lim, S. J., Ma, L., Schleife, A. & Smith, A. M., Aug 1 2016, In : Coordination Chemistry Reviews. 320-321, p. 216-237 22 p.

Research output: Contribution to journalReview article

Fluorophores
Semiconductor quantum dots
quantum dots
engineering
Ligands

Work in progress: Computational modules for the MatSE undergraduate curriculum

Mansbach, R. A., Herman, G. L., West, M., Trinkle, D. R., Ferguson, A. & Schleife, A., Jun 26 2016.

Research output: Contribution to conferencePaper

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, 14306.

Research output: Contribution to journalArticle

Projectiles
stopping
projectiles
electronics
Electrons

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

sodium iodides
scintillation counters
radiation detectors
gamma rays
energy

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

Light absorption
optical spectrum
Absorption spectra
optical absorption
absorption spectra

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

Lanthanum
lanthanum
bromides
charge carriers
alkaline earth metals

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

Hot electrons
Electronic states
Silicon
hot electrons
Semiconductor quantum dots
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

scintillation counters
electronic structure
augmentation
quenching
electrons
Photoemission
Electronic structure
photoelectric emission
electronic structure
oxides

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

Schleife, A., Draeger, E. W., Anisimov, V., 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

Electrons
Computer simulation
Supercomputers
Processing
Power electronics
Excitons
Absorption spectra
perturbation theory
excitons
absorption spectra
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

wurtzite
Optical properties
optical properties
Hamiltonians
Chemical analysis

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

energy of formation
functionals
valence
impurities
conductivity

Conductivity and transparency of TiO2 from first principles

Schleife, A., Varley, J. B., Janotti, A. & Van De Walle, C. G., Nov 4 2013, Solar Hydrogen and Nanotechnology VIII. 882205. (Proceedings of SPIE - The International Society for Optical Engineering; vol. 8822).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

TiO2
First-principles
Transparency
Conductivity
Optical properties

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

Valence bands
Excitons
polaritons
Band structure
excitons

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

Light absorption
broken symmetry
optical absorption
Titania
Electron transitions

Erratum: 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., Jun 5 2013, In : Physical Review B - Condensed Matter and Materials Physics. 87, 23, 239901.

Research output: Contribution to journalComment/debate

Electronic states
Optical properties
stannic oxide

Impact of degenerate n-doping on the optical absorption edge in transparent conducting cadmium oxide

Farahani, S. K. V., McConville, C. F., Veal, T. D. & Schleife, A., May 30 2013, Oxide-Based Materials and Devices IV. 862604. (Proceedings of SPIE - The International Society for Optical Engineering; vol. 8626).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Optical Absorption
Cadmium
Light absorption
cadmium
free electrons

Materials Research Society Symposium Proceedings: Preface

Schleife, A., Allen, M., Arnold, C. B., Durbin, S. M., Pryds, N., Schneider, C. W. & Veal, T., Dec 10 2013, In : Materials Research Society Symposium Proceedings. 1494, p. xiii

Research output: Contribution to journalEditorial

congressional reports
2012

Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides

Schleife, A. & Bechstedt, F., Sep 14 2012, In : Journal of Materials Research. 27, 17, p. 2180-2189 10 p.

Research output: Contribution to journalReview article

Band structure
Oxides
Bethe-Salpeter equation
dioxides
conduction

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

Electron affinity
Oxides
Heterojunctions
discontinuity
alignment

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

impurities
recharging
valence
tetrahedrons
nitrogen atoms

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

Electronic structure
Cations
Positive ions
electronic structure
cations