Electronic polarization in the ultrasoft pseudopotential formalism

Details Electronic polarization in the ultrasoft pseudopotential formalism Electronic polarization in the ultrasoft pseudopotential formalism

1998-01-17

arxiv.org/abs/cond-mat/9801177v1

Physics

Condensed Matter

Materials Science

6 pages. Uses REVTEX macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#dv_uspol

Scientific paper

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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