Journal
PHYSICAL REVIEW B
Volume 79, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.235118
Keywords
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Funding
- Next Generation Supercomputing Project
- Nanoscience Program
- Ministry of Education, Culture, Sports, Science and Technology of Japan
- CREST-JST
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Construction of maximally localized Wannier functions MLWFs has been implemented within the linear combination of pseudoatomic orbital method. Detailed analysis using MLWFs is applied to three closely related materials, single benzene (Bz) molecule, organometallic vanadium-Bz infinite chain, and V(2)Bz(3) sandwich cluster. Two important results come out from the present analysis: (1) for the infinite chain, the validity of the basic assumption 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 by the difference in the orbital energy between the edge Bzs and the middle Bz is revealed: the on-site energy of p delta states of edge Bzs is higher than that of middle Bz, which further reduces the FM stability of V(2)Bz(3).
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