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I

Lyons JL, Krishnaswamy K, Gordon L, Janotti A, Van de Walle CG. 2016. Identification of microscopic hole-trapping mechanisms in nitride semiconductors. IEEE Electron Device Letters. 37:154–156.

H

Choi M, Janotti A, Van de Walle CG. 2014. Hydrogen Passivation of Impurities in Al2O3. ACS applied materials & interfaces. 6:4149–4153.

Zhu Z, Peelaers H, Van de Walle CG. 2016. Hydrogen intercalation in MoS 2. Physical Review B. 94(8):085426.

Gordon L, Abu-Farsakh H, Janotti A, Van de Walle CG. 2014. Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits. Scientific reports. 4

Adamski NL, Zhu Z, Wickramaratne D, Van de Walle CG. 2017. Hybrid functional study of native point defects and impurities in ZnGeN2. Journal of Applied Physics. 122:195701.

Lyons JL, Van de Walle CG. 2021. Hole Trapping at Acceptor Impurities and Alloying Elements in AlN. physica status solidi (RRL)–Rapid Research Letters.

G

Adamski NL, Dreyer CE, Van de Walle CG. 2019. Giant polarization charge density at lattice-matched GaN/ScN interfaces. Applied Physics Letters. 115:232103.

F

Kang Y, Krishnaswamy K, Peelaers H, Van de Walle CG. 2017. Fundamental limits on the electron mobility of $\beta$-Ga2O3. Journal of Physics: Condensed Matter. 29:234001.

Lyons JL, Alkauskas A, Janotti A, Van de Walle CG. 2015. First-principles theory of acceptors in nitride semiconductors. physica status solidi (b). 252:900–908.

Mu S, Wang M, Peelaers H, Van de Walle CG. 2020. First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (Al x Ga1- x) 2O3. APL Materials. 8:091105.

Steiauf D, Lyons JL, Janotti A, Van de Walle CG. 2014. First-principles study of vacancy-assisted impurity diffusion in ZnO. APL Materials. 2:096101.

Wang W, Kang Y, Peelaers H, Krishnaswamy K, Van de Walle CG. 2020. First-principles study of transport in WO 3. Physical Review B. 101:045116.

Himmetoglu B, Janotti A, Peelaers H, Alkauskas A, Van de Walle CG. 2014. First-principles study of the mobility of SrTiO 3. Physical Review B. 90:241204.

Yan Q, Kioupakis E, Jena D, Van de Walle CG. 2014. First-principles study of high-field-related electronic behavior of group-III nitrides. Physical Review B. 90:121201.

Kang Y, Peelaers H, Van de Walle CG. 2019. First-principles study of electron-phonon interactions and transport in anatase TiO 2. Physical Review B. 100:121113.

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.

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.

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.

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.

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.

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.

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.

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.

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.

E

Zhu Z, Peelaers H, Van de Walle CG. 2017. Electronic and protonic conduction in LaFeO 3. Journal of Materials Chemistry A.

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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.