Electronic structure and microscopic model of V(2)GeO(4)F(2)-a quantum spin system with S = 1

J Phys Condens Matter. 2007 Jul 25;19(29):296206. doi: 10.1088/0953-8984/19/29/296206. Epub 2007 Jul 5.

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.