Accurate calculation of polarization-related quantities in semiconductors

Details Accurate calculation of polarization-related quantities in semiconductors Accurate calculation of polarization-related quantities in semiconductors

2000-11-14

arxiv.org/abs/cond-mat/0011243v1

Physics

Condensed Matter

Materials Science

RevTeX 4 pages, no figures

Scientific paper

10.1103/PhysRevB.63.193201

We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our test case, we find polarizations, polarization differences between nitride pairs, and piezoelectric constants quite close to their previously established values. Refined data are nevertheless provided for all the relevant quantities.

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