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

Alternative sources of p-type conduction in acceptor-doped ZnO
Limpijumnong, S., Gordon, L., Miao, M., Janotti, A., & Van de Walle, C. G. (2010). Alternative sources of p-type conduction in acceptor-doped ZnO. Appl. Phys. Lett., 97, 72112.
Band bowing and band alignment in InGaN alloys
Moses, P. G., & Van de Walle, C. G. (2010). Band bowing and band alignment in InGaN alloys. Appl. Phys. Lett., 96, 21908.
Carbon impurities and the yellow luminescence in GaN
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2010). Carbon impurities and the yellow luminescence in GaN. Appl. Phys. Lett., 97, 152108.
Computational study of the dielectric properties of [La,Sc]2O3 solid solutions
Momida, H., Cockayne, E., Umezawa, N., & Ohno, T. (2010). Computational study of the dielectric properties of [La,Sc]2O3 solid solutions. Journal Of Applied Physics, 107, 74104.
Controlling the conductivity of InN
Van de Walle, C. G., Lyons, J. L., & Janotti, A. (2010). Controlling the conductivity of InN. Physica Status Solidi (A), 207, 1024.
Determination of Internal Loss in Nitride Lasers from First Principles
Kioupakis, E., Rinke, P., & Van de Walle, C. G. (2010). Determination of Internal Loss in Nitride Lasers from First Principles. Applied Physics Express, 3, 82101.
Diffraction-limited high-finesse optical cavities
Kleckner, D., Irvine, W. T. M., Oemrawsingh, S. S. R., & Bouwmeester, D. (2010). Diffraction-limited high-finesse optical cavities. Physical Review A, 81, 043814. https://doi.org/10.1103/PhysRevA.81.043814 (Original work published 04/2010 C.E.)
Distributed surface donor states and the two-dimensional electron gas at AlGaN/GaN heterojunctions
Gordon, L., Miao, M. -S., Chowdhury, S., Higashiwaki, M., Mishra, U. K., & Van de Walle, C. G. (2010). Distributed surface donor states and the two-dimensional electron gas at AlGaN/GaN heterojunctions. Journal Of Physics D, 43, 505501.
Dynamic Simulations of Multicomponent Lipid Membranes over Long Length and Time Scales
Camley, B. A., & Brown, F. L. H. (2010). Dynamic Simulations of Multicomponent Lipid Membranes over Long Length and Time Scales. Phys. Rev. Lett., 105, 148102.
Effects of capping HfO2 with multivalent oxides toward reducing the number of charged defects
Umezawa, N. (2010). Effects of capping HfO2 with multivalent oxides toward reducing the number of charged defects. Appl. Phys. Lett., 96, 162906.
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.