Abstract
In this paper, the electronic structure, elasticity, thermodynamic property and lattice thermal conductivity of Mg2V2O7 were investigated via theoretical simulation. The electronic structure shows that Mg2V2O7 is a direct semiconductor with electronic band gap value of 2.94 eV. The top of valence band is mainly dominant by O-p, while the bottom of conduction band is mostly occupied by V-d and O-p. The obtained elastic tensor and phonon dispersion suggest that the phase of Mg2V2O7 is dynamically stable. Calculated mechanical parameter (bulk modulus and Young‘s modulus) and thermodynamical properties demonstrate that Mg2V2O7 might be a potential candidate as oxide-based electronic device under high temperature and pressure. We hope that the research will be contributed to the application of Mg2V2O7.
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