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arXiv · 2103.04425

Nonadiabatic Born effective charges in metals and the Drude weight

Cyrus E. Dreyer·Sinisa Coh·Massimiliano Stengel
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Abstract

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-doped SnS$_2$ and SrTiO$_3$.

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Cyrus E. Dreyer, Sinisa Coh, Massimiliano Stengel. 2022-03-07. Nonadiabatic Born effective charges in metals and the Drude weight. https://doi.org/10.1103/physrevlett.128.095901

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