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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/9208

Title: Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions
Authors: Weng, Hongming
Ozaki, Taisuke
Terakura, Kiyoyuki
Issue Date: 2009-06-10
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 79
Number: 23
Start page: 235118-1
End page: 235118-8
DOI: 10.1103/PhysRevB.79.235118
Abstract: 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_2Bz_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_2Bz_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 pδ states of edge Bzs is higher than that of middle Bz, which further reduces the FM stability of V_2Bz_3.
Rights: Hongming Weng, Taisuke Ozaki, and Kiyoyuki Terakura, Physical Review B, 79(23), 2009, 235118-1-235118-8. Copyright 2009 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.79.235118
URI: http://hdl.handle.net/10119/9208
Material Type: publisher
Appears in Collections:z4-10-1. 雑誌掲載論文 (Journal Articles)

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