Regular Article

Electronic and optical properties of spinel Zn₂TiO₄ under pressure effect: ab initio study

¹ Jiangxi Science and Technology Normal University, Nanchang 330013, P.R. China
² Jiangxi Hongdu Aviation Industry Group Corporation Limited, Nanchang 330093, P.R. China
³ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P.R. China

^a e-mail: xiaolingping1982@163.com

Received: 5 June 2018
Received in final form: 30 March 2019
Published online: 26 August 2019

Abstract

We performed density functional theory (DFT) studies of the lattice parameters, electronic band structure, and optical constants under pressure up to 20 GPa in order to obtain insight into the electronic and optical properties of spinel Zn₂TiO₄. The results indicate that the structural parameters such as lattice parameters and cell volume show inverse relation to the pressure and shows smooth decreasing behavior from 0 to 20 GPa. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of spinel Zn₂TiO₄ up to 20 GPa were presented. From the detailed analysis of the electrical properties, it is concluded that external pressure might be the key reason to enhance band gap. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented. According to our work, we found that the optical properties of spinel Zn₂TiO₄ undergo a blue shift with increasing pressure.