Electronic structure and thermodynamic properties of Cu₃V₂O₈ compound

Abstract

The electronic structure and thermodynamic properties of Cu₃V₂O₈ compound for three structures (P-1, P2₁/c and Cmca) are reported. The calculations are performed by using full-potential local orbital minimum basis method. The total electronic densities of states for all structures have the similar shape but the details are different. The thermodynamic properties (the bulk modulus B, Gibbs free energy, Debye temperature Θ_D) are calculated in quasiharmonic Debye–Grüneisen model using the equation of states in the form of Murnaghan, Birch–Murnaghan, Poirier–Tarantola and Vinet. Our ab initio results indicate that α(P-1) phase is stable below 839 K, β(P2₁/c) and γ(Cmca) phases can exist in the region of 839 K < T < 875 K, however above T = 875 K only γ(Cmca) phase is observed.

Keywords:

• electronic structure
• thermodynamic properties
• phase diagram
• ab initio calculations
• multiferroics

PACS:

• 64.70 K-d; 71.20-Be
• 75.85;+t

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Science Centre (NCN) [grant number DEC-2011/01/B/ST3/02212].