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The electronic structure of a hydrogen impurity in aluminium III. The energy and the metal-impurity interaction

✍ Scribed by B. I. Craig

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
585 KB
Volume
115
Category
Article
ISSN
0370-1972

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✦ Synopsis

Abstract

A theoretical approach to the study of both, the energy of a hydrogen impurity in a metal and the metal‐hydrogen impurity interaction is described. The analysis involves the virial and Hellmann Feynman theorems and the Kohn‐Sham formalism. Detailed calculations are performed for the case of hydrogen in aluminium. It is found that the non‐spherical component of the hydrogen induced electronic structure greatly modifies the hydrogen‐aluminium interaction, and the aluminium lattice expands about both, octahedrally and tetrahedrally sited impurities. These results, and the determination of the electric field gradient, compare favourably with those obtained from muon spin rotation experiments on such systems.

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The electronic structure of a hydrogen i
The electronic structure of a hydrogen impurity in aluminium II. The bandstructure model
✍ B. I. Craig 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 748 KB

## Abstract The electronic properties are discussed of hydrogen impurities in aluminium resulting from a realistic bandstructure description of the pure metal. A Green's function matrix technique is used to solve the anisotropic impurity interaction to self‐consistency. The results show that the ac