Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces

Applied Sciences

Xiangjian Wang¹  Guangdong Zhou²  Ying Chen³  Yu Feng⁴  Haishen Huang⁵  Bo Wu⁵ 

[1] Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, SE-971 87 Luleå, Sweden;Guizhou Institute of Technology, Guiyang 550003, China;School of Mathematics and Physics, Anshun University, Anshun 561000, China;School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China;School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563002, China;

关键词: Heusler alloy;    interface structure;    magnetism;    spin polarization;   

DOI  :  10.3390/app8122336

来源: DOAJ

【 摘 要 】

In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti₂CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the length of the alloy⁻Mg bond was found to be much longer than that of the alloy⁻O bond because of the forceful repulsion interactions between the Heusler interface atoms and Mg atoms. The competition among d-electronic hybridization, d-electronic localization, and the moving effect of the interface metal atoms played an important role in the interface atomic magnetic moment. Unexpected interface states appeared in the half-metallic gap for all terminations. The “ideal„ half-metallicity observed in the bulk had been destroyed. In TiAl⁻Mg and AlAl⁻O terminations, the maximal spin polarization of about 65% could be reserved. The tunnel magnetoresistance (TMR) value was deduced to be lower than 150% in the Ti₂CoAl/MgO(100) heterojunction at low temperature.

【 授权许可】

Unknown