Electronic and magnetic properties of Cu2MgV2O8 and CuMg2V2O8 - ab initio study

The electronic and magnetic properties of Cu2MgV2O8 and CuMg2V2O8 compounds are reported. Ab initio calculations are performed by means of the Full-Potential Local Orbital Minimum Basis (FPLO) method within the Density Functional Theory (DFT). The effect of electron correlations is included in the generalized gradient approximation (GGA + U). The calculations have shown that unparalleled alignment of Cu spin moments is stable in both systems. The magnetic moment of copper is close to 0.77(0.73)mu(B) in Cu2MgV2O8 and CuMg(2)V(2)08, respectively. The values of the band gaps are estimated as 1.96 (1.97) eV in Cu2Mg2V2O8 and in CuMgV2O8, respectively.