高压下LiVO3相变行为的第一性原理研究

摘要/Abstract

摘要： 通过基于密度泛函理论的第一性原理计算方法讨论了0~90 GPa内LiVO₃的结构、弹性性质与电子性质。计算得知LiVO₃在基态下最稳定的结构为C12/c1。当压强在0~4.2 GPa时,C12/c1结构与C1c1结构共同存在。压强在4.2 GPa时,材料会发生由C12/c1相到R3cH相的结构相变。通过弹性性质的计算得到零压下LiVO₃的体积模量、弹性模量、剪切模量分别为38、23、59 GPa,泊松比为0.24。材料为非中心力固体,呈现大的延展性,具有极大的弹性各向异性特性。电子结构的计算表明价带顶与导带底主要由O—V共价键作用,基态下C12/c1结构的LiVO₃是间接带隙半导体,带隙为3.016 eV。相变得到的R3cH结构是间接带隙半导体,带隙为2.56 eV,相变后电子更容易发生跃迁,明显改善了材料的导电性质。

关键词: LiVO₃, 第一性原理, 弹性性质, 电子结构, 结构相变

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

中图分类号:

O469

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.

LENG Haoning, SUN Xiaoxiao, LIU Fengju, ZHAO Xiangmin. First-Principles Study on Phase Transition Behavior of LiVO₃ under High Pressure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1222-1230.

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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

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