Magnetic properties of defect induced β-Ga2O3: A first principles study

Abstract

Electrical and magnetic properties of gallium vacancy (VGa) as well as 3d transition metal ion doped at gallium site (TMGa) in gallium oxide (β-Ga2O3) has been studied under the frame work of density functional theory. Ga vacancy in β-Ga2O3 shows p-type semiconducting behavior along with a ferromagnetic ordering. Spin-spin interaction study reveals that Fe, Ni and Cu substituted at the gallium site of β-Ga2O3 can induce significant amount of magnetic moment along with a stable ferromagnetic ordering. 2p orbital electrons of oxygen near the vacancy site give raise to the large magnetic moment in the gallium vacancy induced system. In the doped system, the 3d orbital electrons of the dopants are the main source of magnetism and a small contribution come from 2p electrons of oxygen. Bader charge analysis and the band-structure calculations have been carried out for all the systems. Gallium vacancy induced β-Ga2O3 could be a viable material for the spintronics applications.