Repulsive energy and the grüneisen parameter of alkali halides calculated on the basis of a quantum-statistical ab initio theory

✍ Scribed by M. Kucharczyk; S. Olszewski

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 568 KB
• Volume: 114
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2221140236

✦ Synopsis

Abstract

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.