2002/09/23 by Roser Valentí, Roser Valenti, T. Saha-Dasgupta +2 · 8 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Chemistry #Condensed matter physics #Crystallography #Field (mathematics) #Magnetic and transport properties of perovskites and related materials #Mathematics #Physics #Quantum mechanics #Spin (aerodynamics) #Thermodynamics #Transition Metal Oxide Nanomaterials #cond-mat
paper · pdf · doi:10.1103/physrevb.68.024411
published in Physical review. B, Condensed matter 68(2) (American Physical Society) · 4 pages, 5 figures
arxiv created 2002/09/23 · openalex publication_date 2003/07/17 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Motivated by an early experimental study of VOSeO3, which suggested that it is a quasi-two-dimensional system of weakly coupled spin dimers with a small spin gap, we have investigated the electronic structure of this material via density-functional calculations. These ab initio results indicate that the system is better thought of as an alternating spin-1/2 chain with moderate interchain interactions, an analog of (VO)2P2O7. The potential interest of this system for studies in high magnetic field given the presumably small value of the spin gap is emphasized.