原子与分子物理学报2017，Vol.34Issue(5)：936-941,6.DOI:10.3969/j.issn.1000-0364.2017.05.022
FeVO4电子结构的第一性原理研究
First-principles investigation on the electronic structure of FeVO4
摘要
Abstract
The structural and electronic properties in the ground state including electronic band structure, mag-netic structure, total and partial densities of states of triclinic FeVO4 are investigated by performing first-princi-ples calculations based on density functional theory ( DFT). The noncollinear helical structure is simplified into six possible collinear antiferromagnetic configurations, and thereby the magnetic ground-state structure is deter-mined by comparing total energies among the different spin configurations. With this simplification, the calculat-ed band structure and total density of states of the most stable magnetic structure show that FeVO4 is a semicon-ductor with a band gap of 2. 19 eV, in consistent with the experimental result. Taking into consideration the on-site Coulomb repulsion of Fe atom, the band structure and density of states change with the Coulomb repulsion strength at Fe site, suggesting that FeVO4 is a strongly correlated electronic system mainly due to the Fe site with stable magnetic configuration.关键词
强关联电子体系/电子结构/第一性原理Key words
Strongly correlated electronic system/Electronic structure/First-principles分类
数理科学引用本文复制引用
贺欣..FeVO4电子结构的第一性原理研究[J].原子与分子物理学报,2017,34(5):936-941,6.基金项目
四川省教育厅科研基金(13ZB0099) （13ZB0099）
四川文理学院科研基金(2012Z009Y) （2012Z009Y）
