Publications
Filters: Author is Van de Walle, Chris G [Clear All Filters]
Hydrogen Passivation of Impurities in Al2O3. ACS applied materials & interfaces. 6:4149–4153.
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2014. Hydrogen intercalation in MoS 2. Physical Review B. 94(8):085426.
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2016. Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits. Scientific reports. 4
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2014. Hybrid functional study of native point defects and impurities in ZnGeN2. Journal of Applied Physics. 122:195701.
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2017. Giant polarization charge density at lattice-matched GaN/ScN interfaces. Applied Physics Letters. 115:232103.
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2019. Fundamental limits on the electron mobility of $\beta$-Ga2O3. Journal of Physics: Condensed Matter. 29:234001.
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2017. First-principles theory of acceptors in nitride semiconductors. physica status solidi (b). 252:900–908.
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2015. 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. First-principles study of vacancy-assisted impurity diffusion in ZnO. APL Materials. 2:096101.
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2014. First-principles study of transport in WO 3. Physical Review B. 101:045116.
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2020. First-principles study of the mobility of SrTiO 3. Physical Review B. 90:241204.
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2014. First-principles study of high-field-related electronic behavior of group-III nitrides. Physical Review B. 90:121201.
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2014. First-principles study of electron-phonon interactions and transport in anatase TiO 2. Physical Review B. 100:121113.
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2019. First-principles study of direct and indirect optical absorption in BaSnO3. Applied Physics Letters. 112:062106.
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2018. First-principles study of antisite defects in perovskite stannates. Journal of Applied Physics. 126:195701.
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2019. First-principles characterization of defects in WO 3. Oxide-based Materials and Devices IX.
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2018. 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 calculations of indirect Auger recombination in nitride semiconductors. arXiv preprint arXiv:1412.7555.
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2014. 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 analysis of electron transport in BaSnO 3. Physical Review B. 95:205202.
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2017. Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B. 90:144109.
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2014. Electronic and protonic conduction in LaFeO 3. Journal of Materials Chemistry A.
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2017. Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B. 93:165206.
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2016. Electrical compensation mechanism in fluorine-doped SnO2. Applied Physics Letters. 111:152107.
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2017. Effects of strain on the band structure of group-III nitrides. Physical Review B. 90:125118.
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2014.