Piezo-optic tensor of crystals from quantum-mechanical calculations

A. Erba, M. T. Ruggiero, Timothy Michael Korter, R. Dovesi

Research output: Contribution to journalArticle

16 Scopus citations

Abstract

An automated computational strategy is devised for the ab initio determination of the full fourth-rank piezo-optic tensor of crystals belonging to any space group of symmetry. Elastic stiffness and compliance constants are obtained as numerical first derivatives of analytical energy gradients with respect to the strain and photo-elastic constants as numerical derivatives of analytical dielectric tensor components, which are in turn computed through a Coupled-Perturbed-Hartree-Fock/Kohn-Sham approach, with respect to the strain. Both point and translation symmetries are exploited at all steps of the calculation, within the framework of periodic boundary conditions. The scheme is applied to the determination of the full set of ten symmetry-independent piezo-optic constants of calcium tungstate CaWO4, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π61 constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.

Original languageEnglish (US)
Article number144504
JournalThe Journal of Chemical Physics
Volume143
Issue number14
DOIs
StatePublished - Oct 14 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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