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Structures, Compressibilities, and Phase Transitions of Ionic Crystals in a Quantum‐Statistical ab Initio Theory
Author(s) -
Dubejko M.,
Olszewski S.
Publication year - 1971
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220460139
Subject(s) - ab initio , ionic bonding , ionic crystal , phase transition , halide , crystal (programming language) , ion , thermodynamics , chemistry , alkali metal , symmetry (geometry) , phase (matter) , quantum , virial theorem , virial coefficient , quantum phase transition , materials science , physics , quantum mechanics , inorganic chemistry , mathematics , organic chemistry , computer science , programming language , geometry , galaxy
Abstract The structures of about 50 ionic crystals of cubic symmetry have been calculated in terms of a quantum‐statistical ab initio theory. In most cases agreement with experiment has been attained; in particular, the changes of the phases of alkali halides when the cation is replaced by a Cs ion have been obtained. In a refined crystal model the changes of size of the same ion in different lattices and the crystal compressibilities have been calculated. The examination of the phase transitions under pressure gives rather satisfactory results for the transition pressures in the cases of Na compounds. The validity of the virial theorem for the refined crystal model has been checked for the cases of CsBr and KCI.