Topological Partition of the Elastic Constants of Crystals

We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately d...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12953-12961
Main Authors: Otero-de-la-Roza, Alberto, Luana, Victor
Format: Article
Language:English
Subjects:
Basins
Consistency
Crystals
CUPRITE
Elastic constants
Evolution
OXIDES
Partitions
PHYSICAL CHEMISTRY
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Summary:We present a partitioning of the elastic constants of a crystal into atomic contributions by using the atomic basin concept inherent to Bader’s Quantum Theory of Atoms in Molecules. The partition is made by following the evolution of the cell volume and the atomic basin volumes under appropriately defined cell deformations. The method is carefully examined, including internal consistency checks. The transferability of atomic contributions between different crystals is determined by obtaining and comparing the oxygen contribution to the elastic constants of a selection of cubic oxides that includes the rock-salt, perovskite, antifluorite, and cuprite crystal families.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp2041718