The Electronic Structures and Magnetic Properties in Ti-doped MgO

4th Annual International Workshop on Materials Science and Engineering

Chen, Yifei^1 ; Song, Qinggong^1 ; Yan, Huiyu^1 ; Guo, Yanrui^1

College of Science, Civil Aviation, University of China, Tianjin

300300, China^1

关键词: Candidate materials;    Ferromagnetic ground state;    First-principles calculation;    Hybridization mechanism;    Room temperature ferromagnetism;    Spin-polarized;    Spintronics application;    Ti substitutions;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/381/1/012016/pdf
DOI  :  10.1088/1757-899X/381/1/012016

来源: IOP

【 摘 要 】

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Ti monodoping and (Ti, Mg vacancy) codoping in MgO. The results indicate that a single Ti substitution of Mg prefers the ferromagnetic ground state and behaves a metallic character. In addition, it has been found that the two Ti dopants favor AFM coupling in the near configuration, whereas the FM state is more stable in the far configuration. Interestingly, the FM stability can be evidently intensified by introducing Mg vacancy. The magnetic moment mainly comes from the spin polarized Ti 3d and O 2p electrons which can be explained in terms of p-d hybridization mechanism and room temperature ferromagnetism can be expected. Furthermore, the doped Ti atoms in the MgO host have no clustering tendency. These results suggest that the Ti-doped MgO is a promising candidate material for room temperature spintronics applications.