Publications

CSC research acknowledged in publications and presentations.

Please remember to continue to acknowledge the use of CSC resources with

 

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 2308708) at UC Santa Barbara.

Selected Publications

2009

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.
Energetics of infinite homopolypeptide chains: a new look at commonly used force fields
Penev, E., Ireta, J., & Shea, J. E. (2008). Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. J Phys Chem B, 112, 6872.
Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules
etien, C. \, & Metiu, H. (2008). Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules. J. Chem. Phys., 128, 44714.
Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides
Janotti, A., Reunchan, P., Limpijumnong, S., & Van de Walle, C. G. (2008). Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides. Phys. Rev. Lett., 100, 45505.
A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water
Jho, Y. S., Kim, M. W., Pincus, P. A., & Brown, F. L. H. (2008). A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water. J. Chem. Phys., 129, 134511.
O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: The importance of spin conservation
etien, C. \, & Metiu, H. (2008). O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: The importance of spin conservation. J. Chem. Phys., 129, 74705.
Optimizing optical absorption of TiO2 by alloying with TiS2
Umezawa, N., Janotti, A., Rinke, P., Chikyow, T., & Van de Walle, C. G. (2008). Optimizing optical absorption of TiO2 by alloying with TiS2. Appl. Phys. Lett., 92, 41104.
Preface to special topic: A survey of some new developments in heterogeneous catalysis
Metiu, H. (2008). Preface to special topic: A survey of some new developments in heterogeneous catalysis. J. Chem. Phys., 128 (18), art. no. 182501.
Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study
Umezawa, N., Sato, M., & Shiraishi, K. (2008). Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study. Appl. Phys. Lett., 93, 223104.
Role of hydrogen at germanium/dielectric interfaces
Van de Walle, C. G., Weber, J. R., & Janotti, A. (2008). Role of hydrogen at germanium/dielectric interfaces. Thin Solid Films, Volume 517, Issue 1, Fifth International Conference on Silicon Epitaxy and Heterostructures (ICSI-5), 144-147.