Wannier轨道重叠布居（WOOP）、Wannier轨道位置布居（WOPP）与反常动力学荷的起源
Wannier Orbital Overlap Population (WOOP), Wannier Orbital Position Population (WOPP) and the Origin of Anomalous Dynamical Charges
摘要：
大多数d^0过渡金属（TM）氧化物都表现出极大的玻恩动态电荷，这与原子沿TM-O链的偏心或运动有关。为了理解它们的化学起源，我们介绍了“Wannier轨道重叠布居”（WOOP）和“Wannier第二轨道位置布居”（WOPP）的基础上的Wannier函数为基础的电子结构的第一性原理密度泛函理论的描述。我们应用这些概念精确地分析了立方钙钛矿结构中PbTiO_3，BaTiO_3，BaZrO_3的反常动力学电荷。确定不同的原子轨道的动态电荷和它们的分解成局部极化率，电荷转移和共价的贡献，我们发现，p轨道的氧垂直于-TM-O-链的异常电荷的贡献最突出，通过促进微小的电子电荷通过一个单元电池从一个TM原子转移到下一个。我们的结果解释了为什么角共享链接的TMO_6八面体，在钙钛矿结构，是理想的大动态电荷，因此铁电性。
英文摘要：
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 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.
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