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

2012

Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis
Miao, M. -S., Kurzman, J. A., Mammen, N., Narasimhan, S., & Seshadri, R. (2012). Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis. Inorg. Chem., 51, 7569.

2011

Advances in electronic structure methods for defects and impurities in solids
Van de Walle, C. G., & Janotti, A. (2011). Advances in electronic structure methods for defects and impurities in solids. Phys. Status Solidi B, 248, 19.
Band parameters and strain effects in ZnO and group-III nitrides
Yan, Q., Rinke, P., Winkelnkemper, M., Qteish, A., Bimberg, D., Scheffler, M., & Van de Walle, C. G. (2011). Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol., 26, 14037.
CO2 methanation on Ru-doped ceria
Sharma, S., Hu, Z., Zhang, P., McFarland, E. W., & Metiu, H. (2011). CO2 methanation on Ru-doped ceria. Journal Of Catalysis, 278, 297\textendash309. https://doi.org/10.1016/j.jcat.2010.12.015 (Original work published mar)
Continuum simulations of biomembrane dynamics and the importance of hydrodynamic effects
Brown, F. L. H. (2011). Continuum simulations of biomembrane dynamics and the importance of hydrodynamic effects. Quarterly Reviews Of Biophysics, 1-Jul-11, -.
Crystal structure refinement and bonding patterns of CrB4: a boron-rich boride with a framework of tetrahedrally coordinated B atoms.
Knappschneider, A., Litterscheid, C., Kurzman, J. A., Seshadri, R., & Albert, B. (2011). Crystal structure refinement and bonding patterns of CrB4: a boron-rich boride with a framework of tetrahedrally coordinated B atoms. Inorganic Chemistry, 50, 10540\textendash10542. https://doi.org/10.1021/ic2018083 (Original work published 11/2011 C.E.)
Defects in SiC for quantum computing
Weber, J. R., Koehl, W. F., Varley, J. B., Janotti, A., Bucley, B. B., Van de Walle, C. G., & Awschalom, D. D. (2011). Defects in SiC for quantum computing. J. Appl. Phys., 109, 102417. https://doi.org/http://dx.doi.org/10.1063/1.3578264
Dynamic scaling in phase separation kinetics for quasi-two-dimensional membranes
Camley, B. A., & Brown, F. L. H. (2011). Dynamic scaling in phase separation kinetics for quasi-two-dimensional membranes. J. Chem. Phys, 135(22), 225106.
Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?
Hu, Z., & Metiu, H. (2011). Effect of Dopants on the Energy of Oxygen-Vacancy Formation at the Surface of Ceria: Local or Global?. Journal Of Physical Chemistry C, 115, 17898\textendash17909. https://doi.org/10.1021/jp205432r (Original work published 09/2011 C.E.)
Electronic coupling assembly of semiconductor nanocrystals: self-narrowed band gap to promise solar energy utilization
Tong, H., Umezawa, N., Ye, J., & Ohno, T. (2011). Electronic coupling assembly of semiconductor nanocrystals: self-narrowed band gap to promise solar energy utilization. Energy Environ. Sci, 4, 1684.
The electronic structure of the partially reduced rutile TiO2(110) surface: where are the unpaired electrons located?
etien, S. C. \, & Metiu, H. (2011). The electronic structure of the partially reduced rutile TiO2(110) surface: where are the unpaired electrons located?. J. Phys. Chem., 115, 4696.
Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor
Kurzman, J. A., Miao, M. -S., & Seshadri, R. (2011). Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor. J. Phys.: Condens. Matte, 23, 465501.
Hydrogenated cation vacancies in semiconducting oxides
Varley, J. B., Peelaers, H., Janotti, A., & Van de Walle, C. G. (2011). Hydrogenated cation vacancies in semiconducting oxides. J. Phys.: Condens. Matter, 23, 334212.
Implications of Shakedown for Design of Actively Cooled Thermostructural Panels
Vermaak, N., Valdevit, L., Evans, A. G., Zok, F. W., & McMeeking, R. M. (2011). Implications of Shakedown for Design of Actively Cooled Thermostructural Panels. Journal Of Mechanics Of Materials And Structures, 6, 1313.
Indirect Auger recombination as a cause of efficiency droop in nitride LEDs
Kioupakis, E., Rinke, P., Delaney, K. T., & Van de Walle, C. G. (2011). Indirect Auger recombination as a cause of efficiency droop in nitride LEDs. Appl. Phys. Lett., 98, 161107.
LDA and hybrid functional calculations for defects in ZnO, SnO2, and TiO2
Janotti, A., & Van de Walle, C. G. (2011). LDA and hybrid functional calculations for defects in ZnO, SnO2, and TiO2. Physica Status Solidi (B), 248, 799.
Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2
Varley, J. B., Janotti, A., & Van de Walle, C. G. (2011). Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2. Advanced Materials, 23, 2343-2347.
Miscible displacements in Hele-Shaw cells: three-dimensional Navier\textendashStokes simulations
Oliveira, R. M., & Meiburg, E. (2011). Miscible displacements in Hele-Shaw cells: three-dimensional Navier\textendashStokes simulations. Journal Of Fluid Mechanics, 687, 431\textendash460. Retrieved de http://journals.cambridge.org/abstract\_S0022112011003673 (Original work published 11/2011 C.E.)
Native defects in Al2O3 and their impact on III-V/Al2O3 metal-oxide-semiconductor-based devices
Weber, J. R., Janotti, A., & Van de Walle, C. G. (2011). Native defects in Al2O3 and their impact on III-V/Al2O3 metal-oxide-semiconductor-based devices. Journal Of Applied Physics, 109(3), 33715.
Neutron diffraction study of La4LiAuO8: Understanding Au3+ in an oxide environment
Kurzman, J. A., Moffitt, S. L., Llobet, A., & Seshadria, R. (2011). Neutron diffraction study of La4LiAuO8: Understanding Au3+ in an oxide environment. Journal Of Solid State Chemistry, 184, 1439.