The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features.

Abstract

Symmetry features of the internal-strain tensor of crystals (whose components are mixed second-energy derivatives with respect to atomic displacements and lattice strains) are formally presented, which originate from translational-invariance, atomic equivalences, and atomic invariances. A general computational scheme is devised, and implemented into the public Crystal program, for the quantum-mechanical evaluation of the internal-strain tensor of crystals belonging to any space-group, which takes full-advantage of the exploitation of these symmetry-features. The gain in computing time due to the full symmetry exploitation is documented to be rather significant not just for high-symmetry crystalline systems such as cubic, hexagonal or trigonal, but also for low-symmetry ones such as monoclinic and orthorhombic. The internal-strain tensor is used for the evaluation of the nuclear relaxation term of the fourth-rank elastic and third-rank piezoelectric tensors of crystals, where, apart from a reduction of the computing time, the exploitation of symmetry is documented to remarkably increase the numerical precision of computed coefficients.