Publications
Filters: Author is Van de Walle, Chris G [Clear All Filters]
Role of carbon and hydrogen in limiting n-type doping of monoclinic (AlxGa1−x)2O3. Physical Review B. 105:155201.
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2022. Adsorption and Diffusion of Aluminum on β-Ga2O3 (010) Surfaces. ACS Applied Materials & Interfaces. 13:10650–10655.
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2021. Defect Chemistry and Hydrogen Transport in La/Sr-Based Oxyhydrides. The Journal of Physical Chemistry C. 125:2250–2256.
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2021. First-principles study of electron transport in ScN. arXiv preprint arXiv:2105.07323.
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2021. Hole Trapping at Acceptor Impurities and Alloying Elements in AlN. physica status solidi (RRL)–Rapid Research Letters.
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2021. Incorporation of Si and Sn donors in β-Ga2O3 through surface reconstructions. Journal of Applied Physics. 130:185703.
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2021. Piezoelectric effect and polarization switching in Al $ _ ${$1-x$}$ $ Sc $ _x $ N. arXiv preprint arXiv:2105.07325.
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2021. Surprising stability of polar (001) surfaces of the Mott insulator GdTiO3. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 39:063220.
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2021. Band alignments and polarization properties of the Zn-IV-nitrides. Journal of Materials Chemistry C.
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2020. First-principles calculations of hyperfine interaction, binding energy, and quadrupole coupling for shallow donors in silicon. npj Computational Materials. 6:1–9.
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2020. First-principles study of transport in WO 3. Physical Review B. 101:045116.
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2020. First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (Al x Ga1- x) 2O3. APL Materials. 8:091105.
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2020. Prospects for high carrier mobility in the cubic germanates. Semiconductor Science and Technology.
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2020. Ab initio study of enhanced thermal conductivity in ordered AlGaO3 alloys. Applied Physics Letters. 115:242103.
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2019. First-principles study of antisite defects in perovskite stannates. Journal of Applied Physics. 126:195701.
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2019. First-principles study of electron-phonon interactions and transport in anatase TiO 2. Physical Review B. 100:121113.
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2019. Giant polarization charge density at lattice-matched GaN/ScN interfaces. Applied Physics Letters. 115:232103.
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2019. Optimizing n-type doping of ZnGeN 2 and ZnSiN 2. Physical Review B. 100:155206.
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2019. Phonon-and charged-impurity-assisted indirect free-carrier absorption in Ga 2 O 3. Physical Review B. 100:081202.
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2019. First-principles calculations of optical transitions at native defects and impurities in ZnO. Oxide-based Materials and Devices IX.
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2018. First-principles characterization of defects in WO 3. Oxide-based Materials and Devices IX.
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2018. First-principles study of direct and indirect optical absorption in BaSnO3. Applied Physics Letters. 112:062106.
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2018. Impact of point defects on electrochromism in WO 3. Oxide-based Materials and Devices IX.
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2018. PCCP. Phys. Chem. Chem. Phys. 20:12373–12380.
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2018. Computationally predicted energies and properties of defects in GaN. NPJ Computational Materials. 3:1.
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2017.