Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges
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منابع مشابه
Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges.
Most d(0) transition metal (TM) oxides exhibit anomalously large Born dynamical charges associated with off-centering or motion of atoms along the TM-O chains. To understand their chemical origin, we introduce "Wannier orbital overlap population" (WOOP) and "Wannier orbital position population" (WOPP) in terms of the Wannier function based description of electronic structure obtained within fir...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2010
ISSN: 1463-9076,1463-9084
DOI: 10.1039/b918890h