Accurate calculation of polarization-related quantities in semiconductors

By Fabio Bernardini, V. Fiorentini, David Vanderbilt. 2000

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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.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/250aa2ae47b44392ff46f94465b4a364b2355c7a