Transition of spin gapless semiconductor to semiconductor and half-metal in ferromagnetic Ba2MnTeO6

Abstract

A novel spin gapless semiconductor material Ba2MnTeO6 is found and reported by first-principles calculations. In this paper, we study the influence of spin orbit coupling, strain and Coulomb interaction on the properties of ferromagnetic Ba2MnTeO6 in order to test the stability of physical properties. It turns out that the spin orbit coupling has no significant effect on the electronic structures of the Ba2MnTeO6 at equilibrium state. Under the action of uniform compressive strain and tensile strain, Ba2MnTeO6 transforms from spin gapless semiconductor to semiconductor and half-metal respectively. At the same time, as the strain increases, the semiconductor band gap gradually widens, and the half-metallic gap gradually narrows. After considering Coulomb interaction, Ba2MnTeO6 will also be transformed into a semiconductor, and the semiconductor band gap will increase with the increasing of U values. Furthermore, the mechanical performance studies show that Ba2MnTeO6 is an anisotropic material with stable structure. As the first pure double perovskite type spin gapless semiconductor, the high spin polarization and accurately adjustable physical properties of ferromagnetic Ba2MnTeO6 indicate that it has broad application prospects in the fields of spintronics and optoelectronic materials and devices.