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- W2950657956 abstract "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 Orbital Overlap Population (WOOP) and ond Orbital Position Population (WOPP) based on the Wannier function based description of electronic structure obtained within first-principles density functional theory. We apply these concepts in a precise analysis of anomalous dynamical charges in PbTiO_3, BaTiO_3 and BaZrO_3 in the cubic perovskite structure. Determining contributions of different atomic orbitals to the dynamical charge and their break-up into local polarizability, charge transfer and covalency, we find that p orbitals of oxygen perpendicular to the -TM-O- chain contribute most prominently to the anomalous charge, by facilitating a transfer of tiny electronic charge through one unit cell from one TM atom to the next. Our results explain why the corner-shared linkage of TMO_6 octahedra, as in the perovskite structure, is ideal for large dynamical charges and hence for ferroelectricity." @default.
- W2950657956 created "2019-06-27" @default.
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- W2950657956 date "2008-11-13" @default.
- W2950657956 modified "2023-09-27" @default.
- W2950657956 title "Wannier Orbital Overlap Population (WOOP), Wannier Orbital Position Population (WOPP) and the Origin of Anomalous Dynamical Charges" @default.
- W2950657956 hasPublicationYear "2008" @default.
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