1999/03/08 by David Vanderbilt, Vanderbilt, David · 2 citations
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Force Microscopy Techniques and Applications #Materials Science (cond-mat.mtrl-sci) #Mechanical and Optical Resonators #Synthesis and properties of polymers #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/9903137
5 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#dv_piezo
arxiv created 1999/03/08 · openalex publication_date 1999/03/08 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 emerges naturally.