Nonadiabatic Born Effective Charges in Metals and the Drude Weight
Nonadiabatic Born Effective Charges in Metals and the Drude Weight
复制标题
金属中的非绝热有效电荷和德鲁德重量
DOI：
10.1103/physrevlett.128.095901
复制
发表时间：
2022
影响因子：
8.6
通讯作者：
Stengel, Massimiliano
中科院分区：
文献类型：
--
作者：
Dreyer, Cyrus E.;Coh, Sinisa;Stengel, Massimiliano
在绝缘体中，波恩有效电荷描述了由单个原子亚晶格的位移引起的电极化。这种物理性质乍一看与金属和掺杂半导体无关，因为宏观极化是模糊定义的。在这里，我们表明，在清洁导体中，超过绝热近似会产生非绝热的出生有效电荷，这些电荷在低频极限中得到了很好的定义。此外，我们还发现，非绝热玻生有效电荷的次晶格和并不像在绝缘情况下那样消失，而是与Drude重量成正比。我们用Al和电子掺杂的密度泛函微扰理论计算证明了这些形式的结果。
In insulators, Born effective charges describe the electrical polarization induced by the displacement of individual atomic sublattices. Such a physical property is at first sight irrelevant for metals and doped semiconductors, where the macroscopic polarization is ill defined. Here we show that, in clean conductors, going beyond the adiabatic approximation results in nonadiabatic Born effective charges that are well defined in the low-frequency limit. In addition, we find that the sublattice sum of the nonadiabatic Born effective charges does not vanish as it does in the insulating case, but instead is proportional to the Drude weight. We demonstrate these formal results with density functional perturbation theory calculations of Al and electron-dopedand.