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Problems of the OPW method. I. Transition metals
Author(s) -
Farberovich O. V.,
Kurganskii S. I.,
Domashevskaya E. P.
Publication year - 1979
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.2220940105
Subject(s) - core (optical fiber) , spectrum (functional analysis) , energy spectrum , plane wave , plane (geometry) , energy (signal processing) , mathematics , computer science , physics , quantum mechanics , geometry , telecommunications
The main problems of the OPW method are discussed including (a) consideration of core states; (b) effect of overlap of wave functions of external core states upon the band structure; (c) calculation of d‐type states. The modified orthogonal plane wave method (MOPW method) of Deegan and Twose is applied in a general form to solve the problems of the usual OPW method. For the first time the influence on the spectrum of the main parameters of the MOPW method is studied systematically by calculating the electronic energy spectrum in the transition metals Nb and V.