Publications

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

2022

Mu S, Wang M, Varley JB, Lyons JL, Wickramaratne D, Van de Walle CG. 2022. Role of carbon and hydrogen in limiting n-type doping of monoclinic (AlxGa1−x)2O3. Physical Review B. 105:155201.

2021

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.

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.

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.

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

Wang M, Mu S, Van de Walle CG. 2021. Incorporation of Si and Sn donors in β-Ga2O3 through surface reconstructions. Journal of Applied Physics. 130:185703.

Wang H, Adamski N, Mu S, Van de Walle CG. 2021. Piezoelectric effect and polarization switching in Al $ _ ${$1-x$}$ $ Sc $ _x $ N. arXiv preprint arXiv:2105.07325.

Krishnaswamy K, Janotti A, Bjaalie L, Van de Walle CG. 2021. Surprising stability of polar (001) surfaces of the Mott insulator GdTiO3. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 39:063220.

2020

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

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.

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.

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.

Rowberg A, Krishnaswamy K, Van de Walle CG. 2020. Prospects for high carrier mobility in the cubic germanates. Semiconductor Science and Technology.

2019

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.

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

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

Adamski NL, Zhu Z, Wickramaratne D, Van de Walle CG. 2019. Optimizing n-type doping of ZnGeN 2 and ZnSiN 2. Physical Review B. 100:155206.

Peelaers H, Van de Walle CG. 2019. Phonon-and charged-impurity-assisted indirect free-carrier absorption in Ga 2 O 3. Physical Review B. 100:081202.

2018

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.

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.

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.

Van de Walle CG. 2018. PCCP. Phys. Chem. Chem. Phys. 20:12373–12380.

2017

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

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.