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On the Theory of Interstitial Alloys in the Coherent Potential Approximation (CPA)
Author(s) -
Urbański M. K.
Publication year - 1980
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.2221010225
Subject(s) - hamiltonian (control theory) , coherent potential approximation , atom (system on chip) , alloy , density functional theory , total energy , condensed matter physics , physics , chemistry , materials science , atomic physics , quantum mechanics , molecular physics , electronic structure , mathematics , metallurgy , mathematical optimization , computer science , embedded system , psychology , displacement (psychology) , psychotherapist
The single‐site CPA self‐consistent condition for the effective Hamiltonian of an interstitial disordered alloy is obtained. It is assumed that the Hamiltonian of the tight‐binding model is composed of the following terms: the Hamiltonian of the pure solvent and two disordered parts, the interstitial atom energy and the solvent‐interstitial interaction. In the model the interstitial atom interaction is neglected in order to use the single‐site approximation. The total density of electron states can be derived explicitly. A simple numerical example of the density‐of‐states calculation is presented.