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Structures, Compressibilities, and Phase Transitions of Ionic Crystals in a Quantum-Statistical ab Initio Theory

✍ Scribed by M. Dubejko; S. Olszewski

Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
535 KB
Volume
46
Category
Article
ISSN
0370-1972

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✦ Synopsis

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.

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Crystal Structures of III–V Semiconducto
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✍ S. Olszewski; M. Dubejko 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 307 KB

## Abstract Using a quantum‐statistical ab initio theory it is shown that the radii of weakly interacting or zero‐valent crystal ions can be responsible for the structure of a III–V semiconducting crystal, whereas the non‐ionic character of the semiconductor is due to the charge polarization in the