Selected Publications

2009

Effects of barium incorporation into HfO2 gate dielectrics on reduction in charged defects: First-principles study
Umezawa, N. (2009). Effects of barium incorporation into HfO2 gate dielectrics on reduction in charged defects: First-principles study. Appl. Phys. Lett., 94, 22903.
First-principles investigations of F and Cl impurities in NaAlH4
Wilson-Short, G. B., Janottia, A., Pelesa, A., & Van de Walle, C. G. (2009). First-principles investigations of F and Cl impurities in NaAlH4. Journal Of Alloys And Compounds, 484, 247.
First-principles study of the formation and migration of native defects in NaAlH4
Wilson-Short, G. B., Janotti, A., Hoang, K., Peles, A., & Van de Walle, C. G. (2009). First-principles study of the formation and migration of native defects in NaAlH4. Phys. Rev. B, 80, 224102.
Formation and migration of charged point defects in MgH2: First-principles calculations
Park, M. S., Janotti, A., & Van de Walle, C. G. (2009). Formation and migration of charged point defects in MgH2: First-principles calculations. Phys. Rev. B, 80, 64102.
Gravity currents impinging on submerged cylinders: flow fields and associated forces
Gonzalez-Juez, E. D., Meiburg, E., & Constantinescu, S. G. (2009). Gravity currents impinging on submerged cylinders: flow fields and associated forces. J. Fluid Mech., 631, 65-102.
Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations
Varley, J. B., Janotti, A., Singh, A. K., & Van de Walle, C. G. (2009). Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Phys. Rev. B, 79, 245206.
Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations
Varley, J. B., Janotti, A., Singh, A. K., & Van de Walle, C. G. (2009). Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Phys. Rev. B, 79, 245206.
Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study
Hoang, K., & Van de Walle, C. G. (2009). Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study. Phys. Rev. B, 80, 214109.
The interaction of a gravity current with a circular cylinder mounted above a wall: Effect of the gap size
Gonzalez-Juez, E. D., Meiburg, E., ., E., & Constantinescu, S. G. (2009). The interaction of a gravity current with a circular cylinder mounted above a wall: Effect of the gap size. J. Fluid Struct., 25, 629-640.
Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory.
Ismer, L., Park, M. S., Janotti, A., & Van de Walle, C. G. (2009). Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory. Phys. Rev. B, 80, 184110.
Mn3+ in Trigonal Bipyramidal Coordination: a New Blue Chromophore
Smith, A., Mizoguchi, H., Delaney, K. T., Spaldin, N. A., Sleight, A., & Subramanian, M. A. (2009). Mn3+ in Trigonal Bipyramidal Coordination: a New Blue Chromophore. J. Am. Chem. Soc., 131, 17084-17086.
A pathway to p-type wide-band-gap semiconductors
Janotti, A., Snow, E., & Van de Walle, C. G. (2009). A pathway to p-type wide-band-gap semiconductors. Appl. Phys. Lett., 95, 172109.
Point defects in Al2O3 and their impact on gate stacks
Weber, J. R., Janotti, A., & Van de Walle, C. G. (2009). Point defects in Al2O3 and their impact on gate stacks. Microelectronic Engineering, 86, 1756.
Point defects in Al2O3 and their impact on gate stacks
Weber, J. R., Janotti, A., & Van de Walle, C. G. (2009). Point defects in Al2O3 and their impact on gate stacks. Microelectronic Engineering, 86, 1756.
Role of Si and Ge as impurities in ZnO
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2009). Role of Si and Ge as impurities in ZnO. Phys. Rev. B, 80, 205113.
Single-molecule photon emission statistics for systems with explicit time dependence: Generating function approach
Peng, Y., Xie, S., Zheng, Y., & Brown, F. L. H. (2009). Single-molecule photon emission statistics for systems with explicit time dependence: Generating function approach. J. Chem. Phys., 131, 214107.
Stability of Si impurity in high-? oxides
Umezawa, N., Shiraishi, K., & Chikyow, T. (2009). Stability of Si impurity in high-? oxides. Microelectronic Engineering, 86, 1780.
Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN
Yan, Q., Rinke, P., Scheffler, M., & Van de Walle, C. G. (2009). Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Appl. Phys. Lett., 95, 121111.
Superexchange-Driven Magnetoelectricity in Magnetic Vortices
Delaney, K. T., Mostovoy, M., & Spaldin, N. A. (2009). Superexchange-Driven Magnetoelectricity in Magnetic Vortices. Phys. Rev. Lett., 102, 157203.
Why nitrogen cannot lead to p-type conductivity in ZnO
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2009). Why nitrogen cannot lead to p-type conductivity in ZnO. Appl. Phys. Lett., 95, 252105.