TY - JOUR
T1 - A simple linear method in band theory application to B.C.C. tantalum
AU - Lopez‐Aguilar, F.
PY - 1979/1/1
Y1 - 1979/1/1
N2 - 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
AB - 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
UR - https://www.scopus.com/pages/publications/0018519595
U2 - 10.1002/pssb.2220950119
DO - 10.1002/pssb.2220950119
M3 - Article
SN - 0370-1972
VL - 95
SP - 171
EP - 178
JO - physica status solidi (b)
JF - physica status solidi (b)
ER -