Static Born charges and quantum capacitance in metals and doped semiconductors

Born dynamical charges (${\mathbf{Z}}^{\mathrm{dyn}}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic (``clean'') regime. Very recently, the so-called static Born charges, ${\mathbf{Z}}^{\text{stat}}$, were introduced [G. Marchese et al., Nat. Phys. 20, 88 (2024)] as a means to modeling the long-wavelength behavior of polar phonons in overdamped (``dirty'') metals. Here we present a method to calculate ${\mathbf{Z}}^{\text{stat}}$ directly at the zone center by applying the ``$2n+1$'' theorem to the long-wavelength expansion of the charge response to a phonon. Furthermore, we relate ${\mathbf{Z}}^{\text{stat}}$ to the charge response to a uniform strain perturbation via an exact sum rule, where the quantum capacitance of the material plays a crucial role. We showcase our findings via extensive numerical tests on simple metals aluminum and copper, polar metal ${\mathrm{LiOsO}}_{3}$, and doped semiconductor ${\mathrm{SrTiO}}_{3}$. Based on our results, we critically discuss the physical significance of ${\mathbf{Z}}^{\text{stat}}$ in light of their dependence on the choice of the electrostatic reference, and on the length scale that is assumed in the definition of the macroscopic potentials.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-03-17
DOI
https://doi.org/10.1103/physrevb.111.094307
Primary Topic
Electronic and Structural Properties of Oxides
Type
article
Field-Weighted Citation Impact
0.00

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article

Static Born charges and quantum capacitance in metals and doped semiconductors

Asier Zabalo, Cyrus E. Dreyer, Massimiliano Stengel
Physical review. B./Physical review. B
Electronic and Structural Properties of Oxides
article

Static Born charges and quantum capacitance in metals and doped semiconductors

Asier Zabalo, Cyrus E. Dreyer, Massimiliano Stengel
article en

Abstract

Born dynamical charges (${\mathbf{Z}}^{\mathrm{dyn}}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic (``clean'') regime. Very recently, the so-called static Born charges, ${\mathbf{Z}}^{\text{stat}}$, were introduced [G. Marchese et al., Nat. Phys. 20, 88 (2024)] as a means to modeling the long-wavelength behavior of polar phonons in overdamped (``dirty'') metals. Here we present a method to calculate ${\mathbf{Z}}^{\text{stat}}$ directly at the zone center by applying the ``$2n+1$'' theorem to the long-wavelength expansion of the charge response to a phonon. Furthermore, we relate ${\mathbf{Z}}^{\text{stat}}$ to the charge response to a uniform strain perturbation via an exact sum rule, where the quantum capacitance of the material plays a crucial role. We showcase our findings via extensive numerical tests on simple metals aluminum and copper, polar metal ${\mathrm{LiOsO}}_{3}$, and doped semiconductor ${\mathrm{SrTiO}}_{3}$. Based on our results, we critically discuss the physical significance of ${\mathbf{Z}}^{\text{stat}}$ in light of their dependence on the choice of the electrostatic reference, and on the length scale that is assumed in the definition of the macroscopic potentials.

Physical review. B./Physical review. BVol. 111(9)
Institució Catalana de Recerca i Estudis Avançats (ES), Institut de Ciència de Materials de Barcelona (ES), Flatiron Health (United States) (US), Flatiron Institute (US), Stony Brook University (US)
National Science Foundation, Simons Foundation, Ministerio de Ciencia, Innovación y Universidades, Generalitat de Catalunya
Openalex Percentile: Top 97%
Electronic and Structural Properties of Oxides
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Static Born charges and quantum capacitance in metals and doped semiconductors — Asier Zabalo, Cyrus E. Dreyer, et al. · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS