Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U
Abstract
The Hubbard U parameter is applied to the organic-based magnet
[Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic
Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) method plus
the Hubbard U parameter is used to account for on-site atomic Coulombic repulsion and
exchange correlation interactions for the d orbitals of the FeII atoms. Applying the Hubbard
U parameter results in an increased band gap and clear spin splitting.
Table of Contents
Introduction -- Theoretical methods -- The orthogonalized linear combination of atomic orbitals method -- Results and discussion -- Conclusions and future work
Degree
M.S.