Publications

Filters: Author is Van de Walle, Chris G [Clear All Filters]

Journal Article

Freysoldt C, Lange B, Neugebauer J, Yan Q, Lyons JL, Janotti A, Van de Walle CG. 2016. Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B. 93:165206.

Kang Y, Van de Walle CG. 2017. Electrical compensation mechanism in fluorine-doped SnO2. Applied Physics Letters. 111:152107.

Yan Q, Rinke P, Janotti A, Scheffler M, Van de Walle CG. 2014. Effects of strain on the band structure of group-III nitrides. Physical Review B. 90:125118.

McBride PM, Yan Q, Van de Walle CG. 2014. Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes. Applied Physics Letters. 105:083507.

Bjaalie L, Verma A, Himmetoglu B, Janotti A, Raghavan S, Protasenko V, Steenbergen EH, Jena D, Stemmer S, Van de Walle CG. 2015. Determination of the Mott-Hubbard gap in GdTiO 3. Physical Review B. 92:085111.

Rowberg AJE, Weston L, Van de Walle CG. 2021. Defect Chemistry and Hydrogen Transport in La/Sr-Based Oxyhydrides. The Journal of Physical Chemistry C. 125:2250–2256.

Lyons JL, Van de Walle CG. 2017. Computationally predicted energies and properties of defects in GaN. NPJ Computational Materials. 3:1.

Peelaers H, Van de Walle CG. 2015. Brillouin zone and band structure of $\beta$-Ga2O3. physica status solidi (b). 252:828–832.

Bjaalie L, Azcatl A, McDonnell S, Freeze CR, Stemmer S, Wallace RM, Van de Walle CG. 2016. Band alignments between SmTiO3, GdTiO3, and SrTiO3. Journal of Vacuum Science & Technology A. 34:061102.

Adamski NL, Wickramaratne D, Van de Walle CG. 2020. Band alignments and polarization properties of the Zn-IV-nitrides. Journal of Materials Chemistry C.

Dreyer CE, Lyons JL, Janotti A, Van de Walle CG. 2014. Band alignments and polarization properties of BN polymorphs. Applied Physics Express. 7:031001.

Steiauf D, Kioupakis E, Van de Walle CG. 2014. Auger Recombination in GaAs from First Principles. ACS Photonics. 1:643–646.

Wang M, Mu S, Van de Walle CG. 2021. Adsorption and Diffusion of Aluminum on β-Ga2O3 (010) Surfaces. ACS Applied Materials & Interfaces. 13:10650–10655.

Mu S, Peelaers H, Van de Walle CG. 2019. Ab initio study of enhanced thermal conductivity in ordered AlGaO3 alloys. Applied Physics Letters. 115:242103.

Conference Paper

Wang W, Peelaers H, Shen J-X, Janotti A, Van de Walle CG. 2018. Impact of point defects on electrochromism in WO 3. 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.

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.

Schleife A, Varley JB, Janotti A, Van de Walle CG. 2013. Conductivity and transparency of TiO2 from first principles. SPIE Solar Energy+ Technology.

Pages

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.