Modeling the Electronic Behavior ofγ−LiV2O5: A Microscopic Study

2001/01/31 by R. Valenti, Roser Valentí, Tanusri Saha‐Dasgupta +6 · 3 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Physics of Superconductivity and Magnetism #Transition Metal Oxide Nanomaterials #cond-mat

paper · pdf · doi:10.1103/physrevlett.86.5381

published as Phys. Rev. Lett., 86 (2001) 5381 · Final version. To appear in Phys. Rev. Lett

arxiv created 2001/04/06 · openalex publication_date 2001/06/04 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We determine the electronic structure of the one-dimensional spin- (1)/(2) Heisenberg compound \ensuremathγ\ensuremath-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 \ensuremathα^\ensuremath'\ensuremath-NaV₂O₅.

Citations

• Spin-cluster model for the low-temperature phase ofα′−NaV2O5
• Full-potential, linearized augmented plane wave programs for crystalline systems
• Spin-Singlet Clusters in the Ladder CompoundNaV2O5
• Test of the frustrated spin-cluster model to describe the low-temperature physics ofNaV2O5

Cited by

• Charge excitations inLiV2O5andNaV2O5: Similarities and differences
• Ab initioinvestigation ofVOSeO3: A spin gap system with coupled spin dimers
• Doped Coupled Frustrated Spin-12Chains with Four-Spin Exchange