Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U

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.

Name thesis:degree_name

M.S.

Level thesis:degree_level

Masters

Discipline thesis:degree_discipline

Physics (UMKC)

Grantor dc:publisher

University of Missouri--Kansas City

Year dc:date.issued

2017

Author dc:creator

• Grafton, Steven Chase

Advisor dc:contributor.advisor

• Rulis, Paul Michael, 1976-

Language dc:language.iso

en_US

Handle dc:identifier.uri

https://hdl.handle.net/10355/60659

OAI identifier oai:identifier

oai:mospace.umsystem.edu:10355/60659