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Modified CPA theory as the method for calculation of the density of states for materials having complex crystal structures

✍ Scribed by Szpunar, Barbara

Book ID
122354504
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
199 KB
Volume
29
Category
Article
ISSN
0304-8853

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## Abstract The local density approximation and a range of nonhybrid gradient corrected density functionals (PW91, BLYP, PBE, revPBE, RPBE) have been assessed with respect to the prediction of geometries and spin‐state energy preferences for a range of homoleptic Fe(II)L~6~ and Fe(III)L~6~ complexe