Laue photographs for NaCl and LiF

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Ab initio Hartree - Fock Born effective charges of LiH , LiF , LiCl , NaF , and NaCl

We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born effective charges of ionic compounds LiH, LiF, LiCl, NaF, and NaCl. We find excellent agreement with the experimental values for all the compounds except LiCl ...

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ژورنال

عنوان ژورنال: Journal of Physics: Conference Series

سال: 2020

ISSN: 1742-6588,1742-6596

DOI: 10.1088/1742-6596/1679/2/022036