Piezo-optic tensor of crystals from quantum-mechanical calculations

被引：23

作者：

Erba, A. ^{[1
,2
]}

Ruggiero, M. T. ^{[3
]}

Korter, T. M. ^{[3
]}

Dovesi, R. ^{[1
,2
]}

机构：

[1] Univ Turin, Dipartimento Chim, I-10125 Turin, Italy

[2] Ctr Excellence, NIS, I-10125 Turin, Italy

[3] Syracuse Univ, Dept Chem, Syracuse, NY 13244 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 143卷 / 14期

关键词：

HARTREE-FOCK GRADIENTS; CALCIUM TUNGSTATE CRYSTALS; LCAO PERIODIC CALCULATIONS; AB-INITIO; REFRACTIVE INDICES; ELASTIC PROPERTIES; CELL PARAMETER; CAWO4; CRYSTALS; COEFFICIENTS; SYSTEMS;

D O I：

10.1063/1.4932973

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 pi(61) constant, confirm the reliability of 6 out of 10 experimentally determined constants and provide new, more accurate values for the remaining 4 constants. (C) 2015 AIP Publishing LLC.

引用

页数：8