A simple linear method in band theory application to B.C.C. tantalum

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Abstract

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. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA
Original languageEnglish
Pages (from-to)171-178
Journalphysica status solidi (b)
Volume95
DOIs
Publication statusPublished - 1 Jan 1979

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