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

2017

First-principles analysis of electron transport in BaSnO 3
Krishnaswamy, K., Himmetoglu, B., Kang, Y., Janotti, A., & Van de Walle, C. G. (2017). First-principles analysis of electron transport in BaSnO 3. Physical Review B, 95, 205202. https://doi.org/10.1103/PhysRevB.95.205202 (Original work published 05/2017 C.E.)
First-principles characterization of native-defect-related optical transitions in ZnO
Lyons, J. L., Varley, J. B., Steiauf, D., Janotti, A., & Van de Walle, C. G. (2017). First-principles characterization of native-defect-related optical transitions in ZnO. Journal Of Applied Physics, 122, 035704. https://doi.org/10.1063/1.4992128 (Original work published 07/2017 C.E.)
First-principles investigation of phase stability in the Mg-Sc binary alloy
Natarajan, A. R., & Van der Ven, A. (2017). First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B, 95, 214107. https://doi.org/10.1103/PhysRevB.95.214107 (Original work published 06/2017 C.E.)
First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers
Su, G. M., Patel, S. N., Pemmaraju, C. D., Prendergast, D., & Chabinyc, M. L. (2017). First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers. The Journal Of Physical Chemistry C, 121, 9142\textendash9152. https://doi.org/10.1021/acs.jpcc.7b01353 (Original work published 04/2017 C.E.)
Frozen Gaussian Approximation-Based Artificial Boundary Conditions for One-Dimensional Nonlinear Schrödinger Equation in the Semiclassical Regime
Delgadillo, R., Yang, X., & Zhang, J. (2017). Frozen Gaussian Approximation-Based Artificial Boundary Conditions for One-Dimensional Nonlinear Schrödinger Equation in the Semiclassical Regime. Journal Of Scientific Computing, 1\textendash20. (Original work published 11/2017 C.E.)
Fundamental limits on the electron mobility of $\beta$-Ga2O3
Kang, Y., Krishnaswamy, K., Peelaers, H., & Van de Walle, C. G. (2017). Fundamental limits on the electron mobility of $\beta$-Ga2O3. Journal Of Physics: Condensed Matter, 29, 234001. https://doi.org/10.1088/1361-648X/aa6f66 (Original work published 05/2017 C.E.)
Geometrical characterization of fluorescently labelled surfaces from noisy 3D microscopy data
Shelton, E., Serwane, F., & As, O. C. \. (2017). Geometrical characterization of fluorescently labelled surfaces from noisy 3D microscopy data. Journal Of Microscopy, 269, 259\textendash268. (Original work published 09/2017 C.E.)
Highly functional ellipsoidal block copolymer nanoparticles: a generalized approach to nanostructured chemical ordering in phase separated colloidal particles
Schmidt, B. V. K. J., Wang, C. X., Kraemer, S., Connal, L. A., & Klinger, D. (2017). Highly functional ellipsoidal block copolymer nanoparticles: a generalized approach to nanostructured chemical ordering in phase separated colloidal particles. Polymer Chemistry. (Original work published 11/2017 C.E.)
Hole Mobility and Electron Injection Properties of D-A Conjugated Copolymers with Fluorinated Phenylene Acceptor Units
Wang, M., Ford, M. J., Lill, A. T., Phan, H., Nguyen, T. -Q., & Bazan, G. C. (2017). Hole Mobility and Electron Injection Properties of D-A Conjugated Copolymers with Fluorinated Phenylene Acceptor Units. Advanced Materials, 29. https://doi.org/10.1002/adma.201603830 (Original work published 01/2017 C.E.)
Hole polarons and p-type doping in boron nitride polymorphs
Weston, L., Wickramaratne, D., & Van de Walle, C. G. (2017). Hole polarons and p-type doping in boron nitride polymorphs. Physical Review B, 96, 100102. (Original work published 09/2017 C.E.)
Hybrid functional study of native point defects and impurities in ZnGeN2
Adamski, N. L., Zhu, Z., Wickramaratne, D., & Van de Walle, C. G. (2017). Hybrid functional study of native point defects and impurities in ZnGeN2. Journal Of Applied Physics, 122, 195701. (Original work published 11/2017 C.E.)
Inner-shell chemistry under high pressure
Miao, M., Botana, J., Pravica, M., Sneed, D., & Park, C. (2017). Inner-shell chemistry under high pressure. Japanese Journal Of Applied Physics, 56, 05FA10. https://doi.org/10.7567/JJAP.56.05FA10 (Original work published 04/2017 C.E.)
Lack of quantum confinement in Ga 2 O 3 nanolayers
Peelaers, H., & Van de Walle, C. G. (2017). Lack of quantum confinement in Ga 2 O 3 nanolayers. Physical Review B, 96, 081409. (Original work published 08/2017 C.E.)
Ligand-Induced Variations in Symmetry and Structural Dimensionality of Lead Oxide Carboxylates
Liu, E. E., Gang, C., Zeller, M., Fabini, D. H., & Oertel, C. M. (2017). Ligand-Induced Variations in Symmetry and Structural Dimensionality of Lead Oxide Carboxylates. Crystal Growth \& Design, 17, 1574\textendash1582. https://doi.org/10.1021/acs.cgd.6b01558 (Original work published 03/2017 C.E.)
Linear Conjugated Polymer Backbones Improve Alignment in Nanogroove-Assisted Organic Field-Effect Transistors
Wang, M., Ford, M. J., Zhou, C., Seifrid, M., Nguyen, T. -Q., & Bazan, G. C. (2017). Linear Conjugated Polymer Backbones Improve Alignment in Nanogroove-Assisted Organic Field-Effect Transistors. Journal Of The American Chemical Society, 139, 17624\textendash17631. (Original work published 11/2017 C.E.)
Many-body localization in the presence of a small bath
Hyatt, K., Garrison, J. R., Potter, A. C., & Bauer, B. (2017). Many-body localization in the presence of a small bath. Physical Review B, 95, 035132. https://doi.org/10.1103/PhysRevB.95.035132 (Original work published 01/2017 C.E.)
A meta-modeling approach for spatio-temporal uncertainty and sensitivity analysis: an application for a cellular automata-based Urban growth and land-use change model
ca, S. \c S. -A. \c, Jankowski, P., Clarke, K. C., Kyriakidis, P. C., & Nara, A. (2017). A meta-modeling approach for spatio-temporal uncertainty and sensitivity analysis: an application for a cellular automata-based Urban growth and land-use change model. International Journal Of Geographical Information Science, 32, 637\textendash662. (Original work published 04/2018 C.E.)
A Micellar Catalysis Strategy for Suzuki\textendashMiyaura Cross-Couplings of 2-Pyridyl MIDA Boronates: No Copper, in Water, Very Mild Conditions
Isley, N. A., Wang, Y., Gallou, F., Handa, S., Aue, D. H., & Lipshutz, B. H. (2017). A Micellar Catalysis Strategy for Suzuki\textendashMiyaura Cross-Couplings of 2-Pyridyl MIDA Boronates: No Copper, in Water, Very Mild Conditions. Acs Catalysis, 7, 8331\textendash8337. (Original work published 11/2017 C.E.)
Microring-based optical isolator and circulator with integrated electromagnet for silicon photonics
Pintus, P., Huang, D., Zhang, C., Shoji, Y., Mizumoto, T., & Bowers, J. E. (2017). Microring-based optical isolator and circulator with integrated electromagnet for silicon photonics. Journal Of Lightwave Technology, 35, 1429\textendash1437. (Original work published 01/2017 C.E.)
Microring-based Optical Isolator and Circulator with Integrated Electromagnet for Silicon Photonics
Pintus, P., Huang, D., Zhang, C., Shoji, Y., Mizumoto, T., & Bowers, J. E. (2017). Microring-based Optical Isolator and Circulator with Integrated Electromagnet for Silicon Photonics. Journal Of Lightwave Technology. https://doi.org/10.1109/JLT.2016.2644626 (Original work published 01/2017 C.E.)