Accurate calculation of polarization-related quantities in semiconductors - art. no. 193201

We demonstrate that polarization-related quantities in semiconductors can b e predicted accurately from first-principles calculations using the appropr iate approach to the problem, the Berry-phase polarization theory. For III- V nitrides, our test case, we find polarization, piezoelectric constants, a nd polarization differences between nitride pairs, and piezoelectric consta nts quite close to their previously established values. Refined data are ne vertheless provided for all the relevant quantities.