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

Abstract

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.

6 pages, 5 figures