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 SnS2 and SrTiO3
Oxides for new-generation electronics
Nonadiabatic Born Effective Charges in Metals and the Drude Weight
Cyrus E. Dreyer, Sinisa Coh, and Massimiliano Stengel
Phys. Rev. Lett. 128, 095901 – Published 28 February 2022