Modeling the electronic behavior of γ-LiV2O5:: A microscopic study

被引：40
作者：
Valentí, R
Saha-Dasgupta, T
Alvarez, JV
Pozgajcic, K
Gros, C
机构：
[1] Univ Saarland, Fak Theoret Phys 7, D-66041 Saarbrucken, Germany
[2] Bose Natl Ctr Basic Sci, Kolkata 700098, India
来源：
PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 23期
关键词：
D O I：
10.1103/PhysRevLett.86.5381
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound gamma -LiV2O5, 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'-NaV2O5.
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页码：5381 / 5384
页数：4
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