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Modeling the electronic behavior of $gamma$-LiV2O5: a microscopic study | R. Valenti
; T. Saha-Dasgupta
; J.V. Alvarez
; K. Pozgajcic
; C. Gros
; | Date: |
18 Dec 2000 | Journal: | Phys. Rev. Lett., 86 (2001) 5381 | Subject: | cond-mat | Affiliation: | University des Saarlandes, Theor. Physics, Germany, Bose Nat. Lab., Kolkata, India | Abstract: | We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound $gamma$-LiV$_2$O$_5$, which has two inequivalent vanadium ions, V(1) and V(2), via density-functional calculations. We find a relative V(1)-V(2) charge ordering of roughly $70:30$. We discuss the influence of the charge ordering on the electronic structure and the magnetic behavior. We give estimates of the basic hopping matrix elements and compare with the most studied $alpha ’$-NaV$_2$O$_5$. | Source: | arXiv, cond-mat/0101282 | Services: | Forum | Review | PDF | Favorites |
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