Publications

CSC research acknowledged in publications and presentations.

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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

2010

Structural phases of strained LaAlO3 driven by octahedral tilt instabilities
Hatt, A. J., & Spaldin, N. A. (2010). Structural phases of strained LaAlO3 driven by octahedral tilt instabilities. Phys. Rev. B, 82, 195402.
Temperature-Dependent Magnetoelectric Effect from First Principles
Mostovoy, M., Scaramucci, A., Spaldin, N. A., & Delaney, K. T. (2010). Temperature-Dependent Magnetoelectric Effect from First Principles. Phys. Rev. Lett., 105, 87202.
Theoretical Study of Schottky-Barrier Formation at Epitaxial Rare-Earth-Metal/Semiconductor Interfaces
Delaney, K. T., Spaldin, N. A., & Van de Walle, C. G. (2010). Theoretical Study of Schottky-Barrier Formation at Epitaxial Rare-Earth-Metal/Semiconductor Interfaces. Phys. Rev. B, 81, 165312.
Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity
Bousquet, E., Spaldin, N. A., & Delaney, K. T. (2010). Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity. Phys. Rev. Lett., 106, 107202.
Unusual dielectric response in B-site size-disordered hexagonal transition-metal oxides
Choudhury, D., Venimadhav, A., Kakarla, C., & Delaney, K. T. (2010). Unusual dielectric response in B-site size-disordered hexagonal transition-metal oxides. Appl. Phys. Lett., 96, 162903.

2009

Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment
Murray, M. M., Griffin-Krone, M., Bernstein, S. L., Baumketner, A., Condron, M. M., Lazo, N. D., et al. (2009). Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B, 113, 6041.
Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials
Van de Walle, C. G., Pelesa, A., Janottia, A., & Wilson-Short, G. B. (2009). Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B: Condensed Matter, 404(5-7), 793.
Diversity of kinetic pathways in amyloid fibril formation
Bellesia, G., & Shea, J. -E. (2009). Diversity of kinetic pathways in amyloid fibril formation. J. Chem. Phys., 131, 111102.
Effect of beta-sheet propensity on peptide aggregation.
Bellesia, G., & Shea, J. -E. (2009). Effect of beta-sheet propensity on peptide aggregation. J. Chem. Phys., 130, 145103.
The effect of surface tethering on the folding of the src-SH3 protein domain
Zhuang, Z., Jewett, A. I., Soto, P., & Shea, J. E. (2009). The effect of surface tethering on the folding of the src-SH3 protein domain. Phys. Biol., 6, 15004.
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.