Polarization properties of ZnO and BeO: An<i>ab initio</i>study through the Berry phase and Wannier functions approaches
Yves NöelLaboratoire PMMP, Université Pierre et Marie Curie, Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05, FranceClaudio M. Zicovich‐WilsonDepartment CIFM, University of Torino, via Giuria 5, I-10125 Torino, ItalyBartolomeo CivalleriDepartment CIFM, University of Torino, via Giuria 5, I-10125 Torino, ItalyPh. D’ArcoLaboratoire PMMP, Université Pierre et Marie Curie, Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05, FranceRoberto DovesiDepartment CIFM, University of Torino, via Giuria 5, I-10125 Torino, Italy
2001en
ABI
Аннотация
The spontaneous polarization and the piezoelectric constants of ZnO and BeO are calculated at an ab initio quantum-mechanical level by using two alternative strategies, namely, through the Berry phase scheme applied to delocalized crystalline orbitals, and through the definition of well-localized Wannier functions. The two sets of results, obtained in the same computational conditions (both schemes are implemented in the CRYSTAL code) compare extremely well, and are in good agreement with available experimental data.
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