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中国物理学会期刊

(SrVO3)5/(SrTiO3)1(111)异质结金属-绝缘体转变和磁性调控的第一性原理研究

CSTR: 32037.14.aps.71.20220627

First principle study of tuning metal-insulator transition and magnetic properties of (SrVO3)5/(SrTiO3)1 (111) heterostructures

CSTR: 32037.14.aps.71.20220627
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  • (111)取向的钙钛矿异质结具有独特的六角蜂窝状双层结构, 展现出丰富独特的物理现象, 因而近年来得到越来越多的关注. 本文利用第一性原理计算研究了(111)取向的(SrVO3)5/(SrTiO3)1异质结, 计算结果表明该体系为半金属铁磁体. 进一步的研究表明该体系的电、磁性质可以通过施加面内应变和界面元素掺杂进行调控: 在4%的面内压缩应变到2%的面内拉伸应变范围内, 该体系保持铁磁半金属性质, V 3d电子是体系半金属性的主要来源; 当面内压缩应变增加到8%或面内拉伸应变增加到4%时, 该体系的基态变为反铁磁绝缘体; 通过异质结界面处Ti-V阳离子的混合掺杂, 该体系可以实现从铁磁半金属向铁磁绝缘体的转变. 本文的研究结果表明, 该体系在自旋电子学领域具有很高的应用潜力, 本文研究为利用(SrVO3)5/(SrTiO3)1(111)异质结探索量子相变提供了理论参考.

     

    Perovskite heterostructure has a honeycomb lattice when a bilayer along the 111 direction is considered. The material usually presents a wealth of unique properties. Recently, (111)-oriented perovskite heterojunctions have received more and more attention. In this work, the first-principle calculations are employed to investigate the electronic and magnetic properties of (SrVO3)5/(SrTiO3)1 (111) heterostructure. The calculations show that the ground state of (SrVO3)5/(SrTiO3)1 (111) heterostructure is a half-metallic ferromagnet. Further study reveals the existence of different correlated-electron ground states in (SrVO3)5/(SrTiO3)1 (111) heterostructure, and they can be tuned by changing in-plane strain and interfacial cation intermixing. This system can keep half-metallic properties under difffferent in-plane strains from –4% to 2%. The half-metallic properties mainly come from V 3d electrons. The ground state of the system can evolve from a half-metal to a antiferromagnetic insulator if the in-plane compressive (tensile) strain is added up to 8% (4%). The interfacial Ti-V intermixing can destroy the original half-metallic properties, and the system exhibits a ferromagnetic insulator phase. These results demonstrate that the system has potential applications in the field of spintronics, and provide a theoretical reference for the use of (SrVO3)5/(SrTiO3)1 (111) heterostructures to explore quantum phase transitions.

     

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