Promising electronic structure of double perovskite Sr2TiMoO6: Spin-polarized DFT+U approach

2018 International Conference on Advanced Materials, Intelligent Manufacturing and Automation

材料科学;机械制造;运输工程

Hui, Yang Jian^1 ; Qiang, Fan^1

School of Physics and Electronic Engineering, Leshan Normal University, Leshan, Sichuan

614004, China^1

关键词: Density of state;    Direct band gap;    Double perovskites;    First principles;    Semiconductor behavior;    Spin splittings;    Spin-polarized electronic band structure;    Thermoelectric transport properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/382/2/022025/pdf
DOI  :  10.1088/1757-899X/382/2/022025

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The electronic structure of double perovskite Sr2TiMoO6 have been systematically investigated using first principle. The spin-polarized electronic band structure and the density of states reveal that the spin-up channel has metal behavior while the spin-down channel expresses semiconductor behavior with direct band gap of 2.92 eV. For valence band, the O-2p states is the mainly contributor for both spin-up and spin-down channels above -5.3eV. Between -7.7eV to -5.3eV, valence band is formed by O-2p states with admixture of Mo-4d states. For conduction band, from range 4 eV to 7.4 eV is mostly formed by Sr-3d. On the other hand, O-2p, Mo-4d as well as Ti-3d states mainly consists of the conduction band near Fermi energy, so those states need to be more concerned. The spin splitting may lead to unusual thermoelectric transport properties.