Abstract: The structure, elastic properties and electronic properties of LiVO₃ within the pressure range of 0 to 90 GPa were discussed using first-principles calculation method based on density functional theory. The most stable structure of LiVO₃ at the ground state is C12/c1. When the pressure is between 0 GPa and 4.2 GPa, both C12/c1 and C1c1 structure co-exist. Under the pressure of 4.2 GPa, the material undergoes a structural phase transition from the C12/c1 phase to the R3cH phase. The bulk modulus, elastic modulus and shear modulus of LiVO₃ under zero pressure were calculated as 38, 23, 59 GPa, respectively, with a Poisson ratio of 0.24. The material is a non-central force solid, showing great ductility and great elastic anisotropy. The calculation of the electronic structure shows that the valence band top and conduction band bottom are mainly due to the covalent bonding between O and V. At the ground state, the C12/c1 structure of LiVO₃ is an indirect band-gap semiconductor with a band gap of 3.016 eV. The R3cH structure is also an indirect bandgap semiconductor with a band gap of 2.56 eV, which means that electrons are more prone to transition, significantly improving the electrical conductivity of the materials.

Key words: LiVO₃, first-principle, elastic property, electronic structure, structural phase transition