## 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
Crystal Structures of III–V Semiconductors in a Quantum-Statistical ab Initio Theory
✍ Scribed by S. Olszewski; M. Dubejko
- Publisher
- John Wiley and Sons
- Year
- 1971
- Tongue
- English
- Weight
- 307 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0370-1972
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✦ Synopsis
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 crystal. The polarization shifts the minima of the electron dnsity from the ionic boundaries towards inside of the negative ions giving practically neutral atomic systems. The differences between the structures of the Al and Ga compounds on the one hand, and those of the La compounds on the other, are explained by the theory.
📜 SIMILAR VOLUMES
## 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 modif
For revicws on or including anomeric effect, sec [12]. ') o = outer functions.