Wang Pan, Niu Yong, Cao Wenbin, Zhang Yunxia, Zhang Mingzhe
Research Center for Semiconductor Materials and Devices, Shaanxi University of Science and Technology, Xi'an 710021, China.
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.
ACS Omega. 2020 Apr 15;5(16):9442-9447. doi: 10.1021/acsomega.0c00607. eCollection 2020 Apr 28.
We use first-principles calculations to investigate the mechanism of the effect of native defects on the spin polarization and exchange coupling interaction in the VO semimetal material. Our results reveal that, in contrast to other neutral defects, V vacancy defects in VO at A/B sites are in favor of higher spin polarization degrees and lower defect formation energies. Compared to ideal VO, the V vacancy defects at A/B sites cause slightly lower spin polarization degrees but much higher exchange coupling interactions. Our results suggest an effective route to mediate the spin polarization and exchange coupling by defect engineering, which promotes the applications of the VO semimetal material in spintronics.
我们使用第一性原理计算来研究本征缺陷对VO半金属材料中自旋极化和交换耦合相互作用的影响机制。我们的结果表明，与其他中性缺陷相比，VO中A/B位的V空位缺陷有利于更高的自旋极化度和更低的缺陷形成能。与理想的VO相比，A/B位的V空位缺陷导致自旋极化度略低，但交换耦合相互作用高得多。我们的结果提出了一种通过缺陷工程来调控自旋极化和交换耦合的有效途径，这促进了VO半金属材料在自旋电子学中的应用。
