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A linear relativistic method for the calculation of band structure in transition metals with results for Au
Author(s) -
Ziesche P.,
Wonn H.,
Fleck U.
Publication year - 1980
Publication title -
kristall und technik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0023-4753
DOI - 10.1002/crat.19800151214
Subject(s) - physics , electronic band structure , relativistic quantum chemistry , atomic physics , condensed matter physics
With a linear relativistic method we calculated the band structure of gold. A comparison with the results of a RAPW calculation shows that the deviation is about 3%. The effort of computational time is for the linear method considerably smaller than for the RAPW method.