TITLE

Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes

AUTHOR(S)
Dong-Kyun Seo
PUB. DATE
November 2007
SOURCE
Journal of Chemical Physics;11/14/2007, Vol. 127 Issue 18, p184103
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.
ACCESSION #
27546597

 

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