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A simple linear method in band theory application to B.C.C. tantalum
Author(s) -
LopezAguilar F.
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.2220950119
Subject(s) - diagonalizable matrix , parametrization (atmospheric modeling) , simple (philosophy) , mathematics , expression (computer science) , generalization , tantalum , wave function , mathematical analysis , computational chemistry , physics , quantum mechanics , chemistry , eigenvalues and eigenvectors , computer science , organic chemistry , epistemology , programming language , radiative transfer , philosophy , symmetric matrix
Using a variational expression generalization for the APW method and radial part wave functions at fixed energies a diagonalizable secular matrix is obtained. A parameter relationship of the variational expression with potential depending variables is established. This method is applied to tantalum for which various band calculations by means of typical methods exist. It is noticed that, if there is some divergency, this is only a small one, and, in any case, can be solved by exchange and correlation potential parametrization.