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

Literature Information

Publication Date 2016-04-25
DOI 10.1039/C6CP01971D
Impact Factor 3.676
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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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