Selected Publications

2012

Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO(2).
Umezawa, N., & Ye, J. (2012). Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO(2). Physical Chemistry Chemical Physics, 14, 5924\textendash34. https://doi.org/10.1039/c2cp24010f (Original work published 05/2012 C.E.)
Role of nitrogen vacancies in the luminescence of Mg-doped GaN
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.
Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides
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.
Scaling Behavior and Beyond Equilibrium in the Hexagonal Manganites
Griffin, S. M., Lilienblum, M., Delaney, K. T., Kumagai, Y., Fiebig, M., & Spaldin, N. A. (2012). Scaling Behavior and Beyond Equilibrium in the Hexagonal Manganites. Physical Review X, 2(4), 41022.
Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors
Lyons, J. L., Janotti, A., & Van de Walle, C. G. (2012). Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors. Phys. Rev. Letters, 108, 156403.
Single well or double well: First-principles study of 8H and 3C inclusions in the 4H SiC polytype
Miao, M. -S., & Lambrecht, W. R. L. (2012). Single well or double well: First-principles study of 8H and 3C inclusions in the 4H SiC polytype. Physical Review B, 85, 205318. https://doi.org/10.1103/PhysRevB.85.205318 (Original work published 05/2012 C.E.)
Solar cell efficiency, self-assembly and dipole-dipole interactions of isomorphic narrow bandgap molecules
Takacs, C. J., Sun, Y., Welch, G. C., Perez, L. A., Liu, X., Wen, W., et al. (2012). Solar cell efficiency, self-assembly and dipole-dipole interactions of isomorphic narrow bandgap molecules. Journal Of The American Chemical Society, 134, 16597.
Strain effects and band parameters in MgO, ZnO, and CdO
Yan, Q., Rinke, P., Winkelnkemper, M., Qteish, A., Bimberg, D., Scheffler, M., & Van de Walle, C. G. (2012). Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett., 101, 152105.
Theoretical model for artificial structure modulation of HfO2/SiOx/Si interface by deposition of a dopant material
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, 092904. https://doi.org/10.1063/1.3689968 (Original work published 02/2012 C.E.)
Topological Excitonic Superfluids in Three Dimensions
Kim, Y., Hankiewicz, E. M., & Gilbert, M. J. (2012). Topological Excitonic Superfluids in Three Dimensions. Physical Review B, 86, 184504.
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.