Accurate calculation of polarization-related quantities in semiconductors
Abstract
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 polarization, piezoelectric constants, and 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.
- Publication:
-
Physical Review B
- Pub Date:
- May 2001
- DOI:
- 10.1103/PhysRevB.63.193201
- arXiv:
- arXiv:cond-mat/0011243
- Bibcode:
- 2001PhRvB..63s3201B
- Keywords:
-
- 77.22.Ej;
- 77.65.Bn;
- 77.84.Bw;
- Polarization and depolarization;
- Piezoelectric and electrostrictive constants;
- Elements oxides nitrides borides carbides chalcogenides etc.;
- Condensed Matter - Materials Science
- E-Print:
- RevTeX 4 pages, no figures