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Carbogno C, Levi CG, Van de Walle CG, Scheffler M.  2014.  Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B. 90:144109.
Krishnaswamy K, Himmetoglu B, Kang Y, Janotti A, Van de Walle CG.  2017.  First-principles analysis of electron transport in BaSnO 3. Physical Review B. 95:205202.
Swift MW, Peelaers H, Mu S, Morton JJL, Van de Walle CG.  2020.  First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon. npj Computational Materials. 6:1–9.
Kioupakis E, Steiauf D, Rinke P, Delaney KT, Van de Walle CG.  2014.  First-principles calculations of indirect Auger recombination in nitride semiconductors. arXiv preprint arXiv:1412.7555.
Lyons JL, Varley JB, Janotti A, Van de Walle CG.  2018.  First-principles calculations of optical transitions at native defects and impurities in ZnO. Oxide-based Materials and Devices IX.
Wang W, Peelaers H, Shen J-X, Janotti A, Van de Walle CG.  2018.  First-principles characterization of defects in WO 3. Oxide-based Materials and Devices IX.
Kc S, Rowberg AJE, Weston L, Van de Walle CG.  2019.  First-principles study of antisite defects in perovskite stannates. Journal of Applied Physics. 126:195701.
Kang Y, Peelaers H, Krishnaswamy K, Van de Walle CG.  2018.  First-principles study of direct and indirect optical absorption in BaSnO3. Applied Physics Letters. 112:062106.
Mu S, Rowberg AJE, Leveillee J, Giustino F, Van de Walle CG.  2021.  First-principles study of electron transport in ScN. arXiv preprint arXiv:2105.07323.