Abstract
In this paper, particle-swarm optimization algorithms combined was used to investigate the stable VH2 phases in the pressure range between 0 and 300 GPa. Based on these phases, the structural evolution, lattice dynamics, electronic and thermal properties are discussed. Results show these phases are stable in energy, mechanics and thermodynamics. Study of the electronic density of states show they are all conductors with metallic property and are mainly made up from ionic bonds. Thermal properties show several atmospheric and high pressure VH2 phases have high Debye temperature, which indicates that they may have an important potential application in high temperature fields.
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