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2012

Yan Q, Janotti A, Scheffler M, de Walle V, G C. 2012. Role of nitrogen vacancies in the luminescence of Mg-doped GaN. Applied Physics Letters. 100:142110.

Varley J.B, Janotti A., Franchini C., Van de Walle C.G. 2012. Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides. Phys. Rev. B. 85:81109.

Griffin SM, Lilienblum M, Delaney KT, Kumagai Y, Fiebig M, Spaldin NA. 2012. Scaling Behavior and Beyond Equilibrium in the Hexagonal Manganites. Physical Review X. 2(4):41022.

Lyons JL, Janotti A, Van de Walle CG. 2012. Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors. Phys. Rev. Letters. 108:156403.

Miao M-S, Lambrecht WRL. 2012. Single well or double well: First-principles study of 8H and 3C inclusions in the 4H SiC polytype. Physical Review B. 85(20):205318.

Takacs CJ, Sun Y, Welch GC, Perez LA, Liu X, Wen W, Bazan GC, Heeger AJ. 2012. Solar cell efficiency, self-assembly and dipole-dipole interactions of isomorphic narrow bandgap molecules. Journal of the American Chemical Society. 134:16597.

Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van de Walle CG. 2012. Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett.. 101:152105.

Umezawa N, Shiraishi K. 2012. Theoretical model for artificial structure modulation of HfO2/SiOx/Si interface by deposition of a dopant material. Applied Physics Letters. 100(9):092904.

Kim Y, Hankiewicz EM, Gilbert MJ. 2012. Topological Excitonic Superfluids in Three Dimensions. Physical review B. 86:184504.

Miao M-S, Kurzman JA, 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

Van de Walle CG, Janotti A. 2011. Advances in electronic structure methods for defects and impurities in solids. Phys. Status Solidi B. 248:19.

Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van de Walle CG. 2011. Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol.. 26:14037.

Sharma S, Hu Z, Zhang P, McFarland EW, Metiu H. 2011. CO2 methanation on Ru-doped ceria. Journal of Catalysis. 278:297–309.

Brown FLH. 2011. Continuum simulations of biomembrane dynamics and the importance of hydrodynamic effects. Quarterly Reviews of Biophysics. 1-Jul-11:-.

Knappschneider A, Litterscheid C, Kurzman JA, 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(21):10540–10542.

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.

Camley BA, Brown FLH. 2011. Dynamic scaling in phase separation kinetics for quasi-two-dimensional membranes. J. Chem. Phys. 135(22):225106.

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(36):17898–17909.

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.

Chrétien S, 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.

Kurzman JA, Miao M-S, Seshadri R. 2011. Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor. J. Phys.: Condens. Matte. 23:465501.

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.

Vermaak N, Valdevit L, Evans AG, Zok FW, McMeeking RM. 2011. Implications of Shakedown for Design of Actively Cooled Thermostructural Panels. Journal of Mechanics of Materials and Structures. 6:1313.

Kioupakis E, Rinke P, Delaney KT, Van de Walle CG. 2011. Indirect Auger recombination as a cause of efficiency droop in nitride LEDs. Appl. Phys. Lett.. 98:161107.

Janotti A, Van de Walle CG. 2011. LDA and hybrid functional calculations for defects in ZnO, SnO2, and TiO2. Physica Status Solidi (b). 248:799.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

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 1720256) at UC Santa Barbara.