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Repulsive energy and the grüneisen parameter of alkali halides calculated on the basis of a quantum‐statistical ab initio theory
Author(s) -
Kucharczyk M.,
Olszewski S.
Publication year - 1982
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.2221140236
Subject(s) - ab initio , lattice energy , alkali metal , halide , ion , crystal (programming language) , quantum , ionic bonding , chemistry , thermodynamics , ab initio quantum chemistry methods , ionic crystal , physics , crystal structure , quantum mechanics , molecule , inorganic chemistry , crystallography , computer science , programming language
The Grüneisen parameter of alkali halides is calculated by an ab initio quantum‐statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas‐Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non‐interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born‐Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grüneisen parameter and its dependence on the crystal compression.