Open AccessFirst-Principles Study of Structural, Elastic, Electronic and Optical Properties of Zinc Ferrite Spinel
Author(s) -
Yifeng Meng,
Weimei Shi,
Chao Lü,
Shaohua Yang,
Qingxue Yang,
Jing Deng
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/569/2/022016
Subject(s) - spinel , ternary operation , zinc ferrite , materials science , covalent bond , band gap , zinc , ferrite (magnet) , electronic structure , chemical bond , condensed matter physics , crystallography , computational chemistry , metallurgy , chemistry , composite material , optoelectronics , physics , organic chemistry , computer science , programming language
Structural, electronic,elastic and optical properties of ternary spinel oxides ZnFe2O4 have been studied by using first-principles calculation. The results show that all elastic constants are consistent with the mechanical stability criteria for cubic crystals, which indicated that ternary spinel oxides ZnFe2O4 are mechanically stable. The perfect spinel ZFO has the properties of direct bandgap semiconductor, which decreases with the increase of pressure.The DOS and Mulliken overall analysis shows that the Zn-O bonds and Fe-O bonds are covalent, and the Zn-O bond is stronger than the Fe-O bond. The results of the calculation show that the optical properties are in good agreement with the recent experimental results.