Crystal-field levels from the combined exact diagonalization ab-initio method (EDABI) for correlated electrons

We calculate the crystal-field levels within a first-principle method combining the exact diagonalization and an ab initio readjustment in the correlated state of the single particle 3d orbitals (EDABI method). The crystal-field splitting is determined as a function of the cation–anion distance R, f...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2006-05, Vol.378, p.1075-1076
Main Authors: Görlich, Edward, Spalek, Jozef
Format: Article
Language:English
Subjects:
Correlated electrons
Crystal field levels
EDABI
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Summary:We calculate the crystal-field levels within a first-principle method combining the exact diagonalization and an ab initio readjustment in the correlated state of the single particle 3d orbitals (EDABI method). The crystal-field splitting is determined as a function of the cation–anion distance R, for 3 d 2 configuration of the cation. Both the spherical and the nonspherical parts of the spin–orbit interaction are included.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2006.01.541