Magnetic properties and stability of Cu3V2O8 compound in the different phases

• The magnetic properties of Cu3V2O8 in GGA and GGA+U approximations.
• Electronic density of states of Cu3V2O8 in P−1, P21/c, P21/m and Cmca crystal structures.
• Thermodynamic properties of Cu3V2O8 in the quasi-harmonic Debye–Grüneisen model.
• Change of the enthalpy on the pressure for four crystal structure of Cu3V2O8.

The magnetic and thermodynamic properties of Cu3V2O8 compound in four structures (P−1, P21/c, P21/m and Cmca) are reported. The calculations are performed by using the Full-Potential Local Orbital Minimum Basis (FPLO) and Vienna ab initio Simulation Package (VASP) methods. We have applied the local density approximation (LDA) with the generalized gradient corrections (GGA). The effect of electron correlations was also included in GGA+U approximation. The thermodynamic properties were obtained in the quasi-harmonic Debye–Grüneisen model using the equation of states (EOS) in the form of Poirier–Tarantola. Our ab-intio results indicate that α (P−1) phase is stable below 1.87 GPa, β (P21/c) exists in the region 1.87