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We present sets of special points in the Brillouin zone from which the average over the Brillouin zone of a periodic function of wave vector (e.g., energy, charge density, dipole matrix elements, etc.) can be determined in a simple and accurate way once the values of the function at these points are specified. We discuss a method for generating the special-point sets and apply it to the case of crystals with cubic and hexagonal Bravais lattices.
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D. J. Chadi
Marvin L. Cohen
Physical review. B, Solid state
Centre National de la Recherche Scientifique
Université Paris Cité
Sorbonne Université
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Chadi et al. (Sat,) studied this question.
www.synapsesocial.com/papers/6a08056f7f7fcd1344dde9f4 — DOI: https://doi.org/10.1103/physrevb.8.5747
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