人工晶体学报2024，Vol.53Issue(7)：1222-1230,9.
高压下LiVO3相变行为的第一性原理研究
First-Principles Study on Phase Transition Behavior of LiVO3 under High Pressure
摘要
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.关键词
LiVO3/第一性原理/弹性性质/电子结构/结构相变Key words
LiVO3/first-principle/elastic property/electronic structure/structural phase transition分类
数理科学引用本文复制引用
冷昊宁,孙霄霄,刘凤举,赵祥敏..高压下LiVO3相变行为的第一性原理研究[J].人工晶体学报,2024,53(7):1222-1230,9.基金项目
牡丹江师范学院科学技术研究一般项目(YB2021002) （YB2021002）
