Selected Publications

2009

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.

2008

Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials
Van de Walle, C. G., Pelesa, A., Janottia, A., & Wilson-Shorta, G. B. (2008). Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B, Physics of Condensed Matter.
Carbon-nitrogen molecules in GaAs and GaP
Limpijumnong, S., Reunchan, P., Janotti, A., & Van de Walle, C. G. (2008). Carbon-nitrogen molecules in GaAs and GaP. Phys. Rev. B, 77, 195209.
Catalysis by very small Au clusters
etien, C. \, Buratto, S. K., & Metiu, H. (2008). Catalysis by very small Au clusters. Current Opinion In Solid State And Materials Science, 11(5-6), 62-75.
CO Oxidation by Rutile TiO2(110) Doped with V, W, Cr, Mo, and Mn
Kim, H. Y., Lee, H. M., Pala, R. G. S., Shapovalov, V., & Metiu, H. (2008). CO Oxidation by Rutile TiO2(110) Doped with V, W, Cr, Mo, and Mn. J. Phys. Chem. C, 112, 12398.
Computational Methods in Nanostructure Design: Replica Exchange Simulations of Self-Assembling Peptides
Bellesia, G., Lampoudi, S., ., S., & Shea, J. -E. (2008). Computational Methods in Nanostructure Design: Replica Exchange Simulations of Self-Assembling Peptides. G.bellesia, S. Lampoudi, S. \& J.-E. Shea, 474, 9.
Computational studies of conductivity in wide-band-gap semiconductors and oxides
Van deWalle, C. G. (2008). Computational studies of conductivity in wide-band-gap semiconductors and oxides. J. Phys., Condens. Matter, 20.
Cytoskeleton mediated effective elastic properties of model red blood cell membranes
Zhang, R., & Brown, F. L. H. (2008). Cytoskeleton mediated effective elastic properties of model red blood cell membranes. J. Chem. Phys., 129, 65101.
Elastic Modeling of Biomembranes and Lipid Bilayers
Brown, F. L. H. (2008). Elastic Modeling of Biomembranes and Lipid Bilayers. Annual Review Of Physical Chemistry, 59, 685-712.
Electrical activity of hydrogen impurities in GaSb: First-principles calculations
Peles, A., Janotti, A., & Van de Walle, C. G. (2008). Electrical activity of hydrogen impurities in GaSb: First-principles calculations. Phys. Rev. B, 78, 35204.
Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition
Rondinelli, J. M., Caffrey, N. M., Sanvito, S., & Spaldin, N. A. (2008). Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition. Phys. Rev. B, 78, 155107.