Thumbnail
Access Restriction
Open

Author Erba, A. ♦ Dovesi, R. ♦ Ruggiero, M. T. ♦ Korter, T. M.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ BOUNDARY CONDITIONS ♦ CALCIUM ♦ CALCIUM TUNGSTATES ♦ CRYSTALS ♦ DIELECTRIC TENSOR ♦ HARTREE-FOCK METHOD ♦ QUANTUM MECHANICS ♦ SPACE GROUPS
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 CaWO{sub 4}, which have recently been experimentally reconstructed. Present calculations unambiguously determine the absolute sign (positive) of the π{sub 61} constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-10-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 14


Open content in new tab

   Open content in new tab