title: Piezo-optic tensor of crystals from quantum-mechanical calculations.
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.
authors.affiliation: Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via Giuria 5, 10125 Torino, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Erba
authors.affiliation: Department of Chemistry, Syracuse University, 1-014 Center for Science and Technology, Syracuse, New York 13244-4100, USA.
authors.forename: M T
authors.initials: MT
authors.lastname: Ruggiero
authors.affiliation: Department of Chemistry, Syracuse University, 1-014 Center for Science and Technology, Syracuse, New York 13244-4100, USA.
authors.forename: T M
authors.initials: TM
authors.lastname: Korter
authors.affiliation: Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via Giuria 5, 10125 Torino, Italy.
authors.forename: R
authors.initials: R
authors.lastname: Dovesi