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Construction of maximally localized Wannier functions (MLWFs) has beenimplemented within the linear combination of pseudo-atomic orbital (LCPAO)method. Detailed analysis using MLWFs is applied to three closely relatedmaterials, single benzene (Bz) molecule, organometallic Vanadium-Bz infinitechain, and V$_2$Bz$_{3}$ sandwich cluster. Two important results come out fromthe present analysis: 1) for the infinite chain, the validity of the basicassumption in the mechanism of Kanamori and Terakura for the ferromagnetic (FM)state stability is confirmed; 2) for V$_2$Bz$_3$, an important role played bythe difference in the orbital energy between the edge Bzs and the middle Bz isnewly revealed: the on-site energy of p$\delta$ states of edge Bzs is higherthan that of middle Bz, which further reduces the FM stability of V$_2$Bz$_3$.

physical review. b, condensed matter and materials physics

Maximally localized Wannier function within linear combination of  pseudo-atomic orbital method: Implementation and applications to  transition-metal-benzene complex