Premium
Tight binding calculation of energy bands in nickel
Author(s) -
Callaway J.,
Zhang H. M.,
Norwood T. E.,
Langlinais J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050746
Subject(s) - tight binding , nickel , binding energy , convergence (economics) , wave function , atomic physics , matrix (chemical analysis) , chemistry , electronic structure , computational chemistry , physics , organic chemistry , chromatography , economics , economic growth
Electronic energy bands in nickel have been calculated using the tight‐binding approximation. Atomic wave functions for all occupied states, 1 s through 4 s were included. Matrix elements were summed to convergence, including all three center contributions. Exchange was included through Slater's free electron approximation. The results are compared with other calculations, and with experiment.