title: Electronic structure and microscopic model of V(2)GeO(4)F(2)-a quantum spin system with S = 1.
abstract: We present first-principles density functional calculations and downfolding studies of the electronic and magnetic properties of the oxide-fluoride quantum spin system V(2)GeO(4)F(2). We discuss explicitly the nature of the exchange paths and provide quantitative estimates of magnetic exchange couplings. A microscopic modelling based on analysis of the electronic structure of this systems puts it in the interesting class of weakly coupled alternating chain S = 1 systems. Based on the microscopic model, we make inferrences about its spin excitation spectra, which needs to be tested by rigorous experimental study.
authors.affiliation: S N Bose National Centre for Basic Sciences, JD Block, Sector 3, Salt Lake City, Kolkata 700098, India.
authors.forename: Badiur
authors.initials: B
authors.lastname: Rahaman
authors.forename: T
authors.initials: T
authors.lastname: Saha-Dasgupta