First-Principles Study of Structural, Elastic, Electronic and Optical Properties of Zinc Ferrite Spinel

2019 2nd International Conference on Advanced Materials, Intelligent Manufacturing and Automation

Meng, Yifeng^1 ; Shi, Weimei^1^2 ; Lu, Chao^1 ; Yang, Shiqing^1 ; Yang, Qingxue^1 ; Deng, J.G.^3

Chengdu Polytechnic, Chengdu

610041, China^1

Sichuan University, Chengdu

610065, China^2

China Academy of Engineering Physics, Mianyang

621900, China^3

关键词: Band-gap semiconductors;    Cubic crystal;    Electronic and optical properties;    First-principles calculation;    First-principles study;    Mechanically stable;    Spinel oxide;    Zinc ferrite spinels;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/569/2/022016/pdf
DOI  :  10.1088/1757-899X/569/2/022016

来源: IOP

【 摘 要 】

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.