Perspective: From the dipole of a crystallite to the polarization of a crystal

Raffaele Resta

doi:10.1063/5.0040815

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arXiv · 2012.08425

Perspective: From the dipole of a crystallite to the polarization of a crystal

Raffaele Resta

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Abstract

The quantum-mechanical expression for the polarization of a crystalline solid does not bear any resemblance to the (trivial) expression for the dipole of a bounded crystallite; and in fact it has been proved via a conceptually different path. Here I show how to alternatively define the dipole of a bounded sample in a somewhat unconventional way; from such formula, the crystalline polarization formula -- as routinely implemented in electronic-structure codes -- follows almost seamlessly.

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Raffaele Resta. 2021-01-13. Perspective: From the dipole of a crystallite to the polarization of a crystal. https://doi.org/10.1063/5.0040815

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