Selected Publications

2011

The electronic structure of the partially reduced rutile TiO2(110) surface: where are the unpaired electrons located?
etien, S. C. \, & Metiu, H. (2011). The electronic structure of the partially reduced rutile TiO2(110) surface: where are the unpaired electrons located?. J. Phys. Chem., 115, 4696.
Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor
Kurzman, J. A., Miao, M. -S., & Seshadri, R. (2011). Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor. J. Phys.: Condens. Matte, 23, 465501.
Hydrogenated cation vacancies in semiconducting oxides
Varley, J. B., Peelaers, H., Janotti, A., & Van de Walle, C. G. (2011). Hydrogenated cation vacancies in semiconducting oxides. J. Phys.: Condens. Matter, 23, 334212.
Implications of Shakedown for Design of Actively Cooled Thermostructural Panels
Vermaak, N., Valdevit, L., Evans, A. G., Zok, F. W., & McMeeking, R. M. (2011). Implications of Shakedown for Design of Actively Cooled Thermostructural Panels. Journal Of Mechanics Of Materials And Structures, 6, 1313.
Indirect Auger recombination as a cause of efficiency droop in nitride LEDs
Kioupakis, E., Rinke, P., Delaney, K. T., & Van de Walle, C. G. (2011). Indirect Auger recombination as a cause of efficiency droop in nitride LEDs. Appl. Phys. Lett., 98, 161107.
LDA and hybrid functional calculations for defects in ZnO, SnO2, and TiO2
Janotti, A., & Van de Walle, C. G. (2011). LDA and hybrid functional calculations for defects in ZnO, SnO2, and TiO2. Physica Status Solidi (B), 248, 799.
Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2
Varley, J. B., Janotti, A., & Van de Walle, C. G. (2011). Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2. Advanced Materials, 23, 2343-2347.
Miscible displacements in Hele-Shaw cells: three-dimensional Navier\textendashStokes simulations
Oliveira, R. M., & Meiburg, E. (2011). Miscible displacements in Hele-Shaw cells: three-dimensional Navier\textendashStokes simulations. Journal Of Fluid Mechanics, 687, 431\textendash460. Retrieved de http://journals.cambridge.org/abstract\_S0022112011003673 (Original work published 11/2011 C.E.)
Native defects in Al2O3 and their impact on III-V/Al2O3 metal-oxide-semiconductor-based devices
Weber, J. R., Janotti, A., & Van de Walle, C. G. (2011). Native defects in Al2O3 and their impact on III-V/Al2O3 metal-oxide-semiconductor-based devices. Journal Of Applied Physics, 109(3), 33715.
Neutron diffraction study of La4LiAuO8: Understanding Au3+ in an oxide environment
Kurzman, J. A., Moffitt, S. L., Llobet, A., & Seshadria, R. (2011). Neutron diffraction study of La4LiAuO8: Understanding Au3+ in an oxide environment. Journal Of Solid State Chemistry, 184, 1439.
A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections
Bleiholder, C., Wyttenbach, T., & Bowers, M. T. (2011). A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections. Int. J. Mass Spectrom, -, in press.
The Particle-Size Dependence of the Activation Energy for Decomposition of Lithium Amide.
Hoang, K., Janotti, A., & Van de Walle, C. G. (2011). The Particle-Size Dependence of the Activation Energy for Decomposition of Lithium Amide. Angewandte Chemie International Edition, -, in press.
Population-Based Resequencing of Experimentally Evolved Populations Reveals the Genetic Basis of Body Size Variation in Drosophila melanogaster
TL, T., AD, S., AT, F., WR, R., & AM, T. (2011). Population-Based Resequencing of Experimentally Evolved Populations Reveals the Genetic Basis of Body Size Variation in Drosophila melanogaster. Plos Genet 7(3): E1001336. Doi:10.1371/Journal.pgen.1001336, 7(3), e1001336.
Reverse Monte Carlo neutron scattering study of the\textquoterightordered-ice\textquoterightoxide pyrochlore Pb2Ru2O6
Shoemaker, D. P., Llobet, A., Tachibana, M., & Seshadri, R. (2011). Reverse Monte Carlo neutron scattering study of the\textquoterightordered-ice\textquoterightoxide pyrochlore Pb2Ru2O6. Journal Of Physics: Condensed Matter, 23(31), 315404.
The role of oxygen-related defects and hydrogen impurities in HfO2 and ZrO2
Janotti, A., & Van de Walle, C. G. (2011). The role of oxygen-related defects and hydrogen impurities in HfO2 and ZrO2. Microelectronic Engineering, 88(7), 1452-1456.
Self-consistent field simulations of self- and directed-assembly in a mixed polymer brush
Hur, S., Frischknecht, A. L., Huber, D. L., & Fredrickson, G. H. (2011). Self-consistent field simulations of self- and directed-assembly in a mixed polymer brush. Soft Mater., 7, 8776.
Strain effects on the electronic structure of SrTiO3: Toward high electron mobilities
Janotti, A., Steiauf, D., & Van de Walle, C. G. (2011). Strain effects on the electronic structure of SrTiO3: Toward high electron mobilities. Phys. Rev. B, 84, 201304.
Stress-induced R-MA-MC-T symmetry changes in BiFeO3 films
Christen, H. M., Nam, J. H., Kim, H. S., Hatt, A. J., & Spaldin, N. A. (2011). Stress-induced R-MA-MC-T symmetry changes in BiFeO3 films. Phys. Rev. B, 83, 144107.
Tin dioxide from first principles: Quasiparticle electronic states and optical properties
Schleife, A., Varley, J. B., Fuchs, F., Rödl, C., Bechstedt, F., Rinke, P., et al. (2011). Tin dioxide from first principles: Quasiparticle electronic states and optical properties. Phys. Rev. B, 83, 35116.
Towards inverse modeling of turbidity currents: the inverse lock-exchange problem
Lesshafft, L., Meiburg, E., Kneller, B., & Marsden, A. (2011). Towards inverse modeling of turbidity currents: the inverse lock-exchange problem. Computers \& Geosciences, 37, 521\textendash529. https://doi.org/10.1016/j.cageo.2010.09.015 (Original work published 04/2011 C.E.)