Electronic polarization in the ultrasoft pseudopotential formalism
classification
❄️ cond-mat.mtrl-sci
keywords
pseudopotentialelectronicexpressionpolarizationultrasoftberry-phasecharge-augmentationconventional
read the original abstract
An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a second term that takes the form of a conventional expectation value.
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