An Analytical Approach for Calculating Transfer Integrals in Superexchange Coupled Dimers

Croatica Chemica Acta

Grodzicki, Michael¹  Amthauer, Georg¹  Lebernegg, Stefan¹ 

[1] Department of Materials Engineering and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg, Austria

关键词: molecular magnetism;    superexchange;    model Hamiltonian;    density functional theory;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including...

【 授权许可】

Unknown