An adaptive algorithm for n-body field expansions
Weinberg, Martin D.
1998-05-28
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Comment: 4 pages, two-column style with 2 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#dv_ggg
Recent theoretical advances have established that the electric polarization
in an insulating crystal can be viewed as a multivalued quantity that is
determined by certain Berry phases associated with the occupied Bloch bands.
The application of this approach to the computation of piezoelectric
coefficients is not entirely straightforward, since a naive determination of
the (``improper'') piezoelectric coefficients from finite differences of the
polarization at nearby strain states leads to a dependence upon the choice of
``branch'' of the polarization. The purpose of the present paper is to clarify
that if one calculates instead the ``proper'' piezoelectric response, the
branch dependence is eliminated. From this analysis, a simplified recipe for
the direct finite-difference computation of the proper piezoelectric
coefficients emerge...
Comment: 8 pages, with 3 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/lh_dw/index.html
Comment: Replaced with extended version
Comment: Changes to the manuscript (clarifications and correction of typos)
made in response to referee's comments
Comment: 14 pages, submitted to Phase Transitions
Comment: The issue with the sign of polarization is resolved now
Comment: 15 pages, 9 figures and 7 tables. Supplementary video:
ftp://ftp.aip.org/epaps/phys_rev_b/E-PRBMDO-78-097829 or
http://physics.rutgers.edu/~sinisa/sio2/trans.mpg
Comment: 4 pages, 3 figures (small corrections)
Comment: 4 pages, 2 figures, submitted to EPJ B (MEIPIC6 proceedings)
