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• W2912817713 abstract "There are standard computational protocols for studying defects in $cphantom{rule{0}{0ex}}rphantom{rule{0}{0ex}}yphantom{rule{0}{0ex}}sphantom{rule{0}{0ex}}tphantom{rule{0}{0ex}}aphantom{rule{0}{0ex}}lphantom{rule{0}{0ex}}lphantom{rule{0}{0ex}}iphantom{rule{0}{0ex}}nphantom{rule{0}{0ex}}e$ solids, with repeating lattice structures, but the study of extrinsic impurities in technologically relevant $aphantom{rule{0}{0ex}}mphantom{rule{0}{0ex}}ophantom{rule{0}{0ex}}rphantom{rule{0}{0ex}}pphantom{rule{0}{0ex}}hphantom{rule{0}{0ex}}ophantom{rule{0}{0ex}}uphantom{rule{0}{0ex}}s$ oxides is drastically complicated by the structural disorder. This study presents a general methodology for addressing such systems, combining $aphantom{rule{0}{0ex}}b$ $iphantom{rule{0}{0ex}}nphantom{rule{0}{0ex}}iphantom{rule{0}{0ex}}tphantom{rule{0}{0ex}}iphantom{rule{0}{0ex}}o$ molecular dynamics, hybrid-functional calculations, and an electron-counting rule based on maximally localized Wannier functions. This approach yields, for example, the interesting finding that carbon and nitrogen impurities in amorphous alumina occur only in neutral and +1 charge states respectively." @default.
• W2912817713 created "2019-02-21" @default.
• W2912817713 creator A5040182388 @default.
• W2912817713 creator A5062235790 @default.
• W2912817713 creator A5079468540 @default.
• W2912817713 date "2019-02-15" @default.
• W2912817713 modified "2023-10-01" @default.
• W2912817713 title "Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina" @default.
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• W2912817713 doi "https://doi.org/10.1103/physrevapplied.11.024040" @default.
• W2912817713 hasPublicationYear "2019" @default.
• W2912817713 type Work @default.
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