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Model of Self‐Consistency Simulation in Constructing a Non‐Self‐Consistent MT Potential for Metals
Author(s) -
Stepanyuk V. S.,
Evdokimenko O. A.,
Katsnelson A. A.,
Shpotin I. S.,
Yastrebov L. I.
Publication year - 1982
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.2221120124
Subject(s) - sum rule in quantum mechanics , consistency (knowledge bases) , lattice (music) , electronic band structure , band gap , statistical physics , mathematics , computational chemistry , physics , chemistry , condensed matter physics , quantum mechanics , discrete mathematics , acoustics , quantum chromodynamics
It is shown that the use of the Friedel sum rule in constructing the “muffin‐tin” potential for metals can be considered as the procedure of self‐consistency simulation. Energy band structure calculations of V and Cr are made both with the use of the Friedel sum rule and without it. Comparison of the results with the self‐consistent calculations which were made earlier show good agreement when the Friedel sum rule is used. The change of the energy band structure in the process of lattice dilatation is investigated.