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

Electric and magnetic polarizabilities of hexagonal Ln2CuTiO6 (Ln=Y, Dy, Ho, Er and Yb)
Choudhury, D., Hazarika, A., Venimadhav, A., Kakarla, C., & Delaney, K. T. (2010). Electric and magnetic polarizabilities of hexagonal Ln2CuTiO6 (Ln=Y, Dy, Ho, Er and Yb). Phys. Rev. B 82, 134203 (2010), 82, 134203.
Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO3/SrTiO3 superlattices
Rondinelli, J. M., & Spaldin, N. A. (2010). Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO3/SrTiO3 superlattices. Phys. Rev. B, 81, 85109.
Field-theoretic simulations in the Gibbs ensemble
Riggleman, R. A., & Fredrickson, G. H. (2010). Field-theoretic simulations in the Gibbs ensemble. J. Chem. Phys., 132, 24104.
Free-carrier absorption in nitrides from first principles
Kioupakis, E., Rinke, P., Schleife, A. \ e, Bechstedt, F., & Van de Walle, C. G. (2010). Free-carrier absorption in nitrides from first principles. Phys. Rev. B, 81, 241201.
Group-V impurities in SnO2 from first-principles calculations
Varley, J. B., Janotti, A., & Van de Walle, C. G. (2010). Group-V impurities in SnO2 from first-principles calculations. Phys. Rev. B, 81, 245216.
Hybrid functional studies of the oxygen vacancy in TiO2
Janotti, A., Varley, J. B., Rinke, P., Umezawa, N., Kresse, G., & Van de Walle, C. G. (2010). Hybrid functional studies of the oxygen vacancy in TiO2. Phys. Rev. B, 81, 85212.
Hydrogen donors in SnO2 studied by infrared spectroscopy and first-principles calculations
Oo, W. M. H., Tabatabaei, S., McCluskey, M. D., Varley, J. B., Janotti, A., & Van de Walle, C. G. (2010). Hydrogen donors in SnO2 studied by infrared spectroscopy and first-principles calculations. Phys. Rev. B, 82, 193201.
Intrinsic and extrinsic causes of electron accumulation layers on InAs surfaces
Weber, J. R., Janotti, A., & Van de Walle, C. G. (2010). Intrinsic and extrinsic causes of electron accumulation layers on InAs surfaces. Appl. Phys. Lett., 97, 192106.
J dependence in the LSDA+U treatment of noncollinear magnets
Bousquet, E., & Spaldin, N. (2010). J dependence in the LSDA+U treatment of noncollinear magnets. Phys. Rev. B, 82, 220402.
Microscopic theory of temperature-dependent magnetoelectric effect in Cr2O3
Mostovoy, M., Scaramucci, A., Spaldin, N. A., & Delaney, K. T. (2010). Microscopic theory of temperature-dependent magnetoelectric effect in Cr2O3. Phys. Rev. Lett., 105, 87202.
Origin of high solubility of silicon in La2O3: A first-principles study
Umezawa, N., & Shiraishi, K. (2010). Origin of high solubility of silicon in La2O3: A first-principles study. Appl. Phys. Lett., 97, 202906.
Oxygen vacancies and donor impurities in beta-Ga2O3
Varley, J. B., Weber, J. R., Janotti, A., & Van de Walle, C. G. (2010). Oxygen vacancies and donor impurities in beta-Ga2O3. Appl. Phys. Lett., 97, 142106.
Population resequencing reveals local adaptation of Arabidopsis lyrata to serpentine soils
Turner, T. L., Bourne, E. C., Von Wettberg, E. J., Hu, T. T., & Nuzhdin, S. (2010). Population resequencing reveals local adaptation of Arabidopsis lyrata to serpentine soils. Nature Genetics, 42, 260-263.
The properties of small Ag clusters bound to DNA bases
Soto-Verdugo, V. \ \ictor, Metiu, H., & Gwinn, E. (2010). The properties of small Ag clusters bound to DNA bases. J. Chem. Phys., 132, 195102.
Quantum Computing with Defects
Weber, J. R., Koehl, W. F., Varley, J. B., Janotti, A., Buckley, B. B., Van de Walle, C. G., & Awschalom, D. D. (2010). Quantum Computing with Defects. Proc. Natl. Acad. Sci., 107, 8513. https://doi.org/http://dx.doi.org/10.1073/pnas.1003052107
Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO\_2
Corr, S. A., Shoemaker, D. P., Melot, B. C., & Seshadri, R. (2010). Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO\_2. Physical Review Letters, 105, 056404. https://doi.org/10.1103/PhysRevLett.105.056404 (Original work published 07/2010 C.E.)
Role of strain in polarization switching in semipolar InGaN/GaN quantum wells
Yan, Q., Rinke, P., Scheffler, M., & Van de Walle, C. G. (2010). Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Appl. Phys. Lett., 97, 181102.
Sequence periodicity and secondary structure propensity in model proteins
Bellesia, G., Jewett, A. I., & Shea, J. -E. (2010). Sequence periodicity and secondary structure propensity in model proteins. Protein Science, 19, 141.
Strain-induced isosymmetric phase transition in BiFeO3
Hatt, A. J., Spaldin, N. A., & Ederer, C. (2010). Strain-induced isosymmetric phase transition in BiFeO3. Phys. Rev. B, 81, 54109.
Structural diversity of dimers of the Alzheimer amyloid-β(25\textendash35) peptide and polymorphism of the resulting fibrils
Wei, G., Jewett, A. I., & Shea, J. -E. (2010). Structural diversity of dimers of the Alzheimer amyloid-β(25\textendash35) peptide and polymorphism of the resulting fibrils. Phys. Chem. Chem. Phys, 12, 3622.