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arXiv 1906.01425cond-mat.mes-hall
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金红石TiO2(001)表面单胞层TcO2半导体到半金属亚铁磁体的场驱动相变

Field driven phase transition from semiconductor to half-metallic ferrimagnet of TcO2 uni-cell layer on rutile TiO2(001) surface

Xiang-Bo Xiao, Bang-Gui Liu

摘要:

对于自旋电子学应用,非常希望在半导体衬底上的电可控外延薄膜中实现高度自旋极化的二维(2D)电子系统。通过系统的第一性原理研究,我们提出了在金红石型TiO $_2$(001)衬底上制备TcO $_2$单胞层(一个晶胞厚度)作为半导体异质结构,并利用电场来调控其电磁性质。研究表明,当外加电场小于0.026 V/V时,异质结构为类反铁磁有序的窄禁带半导体,然后转变为自旋极化率为100%的半金属亚铁磁体.进一步分析表明,费米能级附近的磁化强度和电子态主要来自TcO $_2$单电池层,其余小部分来自界面Ti-O $_2$单层,当穿过界面进入TiO $_2$层时,键和键角迅速收敛到体相TiO $_2$的相应值。因此,异质结构实际上是由TcO $_2$单电池层和TiO $_2$衬底确定的2D电子系统。由于半金属相的自旋极化率为100%,可以在0.026V/V下实现,因此这种外延二维电子系统在自旋电子学应用中是有用的。

英文摘要:

For spintronics applications, it is highly desirable to realize highly-spin-polarized two-dimensional (2D) electron systems in electrically-controllable epitaxial ultrathin films on semiconductor substrates. Through systematic first-principles investigation, we propose the TcO$_2$ uni-cell layer (one-unit-cell thickness) on rutile TiO$_2$ (001) substrate as a semiconductor heterostructure and use electric field to manipulate its electronic and magnetic properties. Our study shows that the heterostructure is a narrow-gap semiconductor with an antiferromagnet-like ordering when the applied electric field is less than 0.026 V/Å, and then it transits to a half-metallic ferrimagnet with 100\% spin polarization. Our further analysis indicates that the magnetization density and the electronic states near the Fermi level originate mainly from the TcO$_2$ uni-cell layer, with the remaining minor part from the interfacial Ti-O$_2$ monolayers, and the bonds and bond angles quickly converge to the corresponding values of bulk TiO$_2$ when crossing the interface and entering the TiO$_2$ layer. Therefore, the heterostructure is actually a 2D electron system determined by the TcO$_2$ uni-cell layer and the TiO$_2$ substrate. Because the half-metallic phase with 100\% spin polarization can be achieved at 0.026 V/Å, this epitaxial 2D electron system should be usable in spintronics applications.

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