Bulk and surfaces half-metallicity of RbSe with zinc-blende structure: first-principles study

Abstract

In this paper, the electronic, magnetic, and half-metallicity characteristics of the bulk as well as (111) and (001) surfaces of zinc-bland RbSe compound are explained using the first-principles calculations. All of calculations are performed through GGA approximations, and the results reveal that both the bulk and ends of the surfaces preserve the half-metallic property. In addition, the stability of the surfaces is computed. It is discovered that the Rb-terminated (001) is the most stable one compared to other terminates. Based on the magnetic characteristic computations, the spin magnetic moment of bulk is equal to 1 µB, while this value has changed at the surfaces due to the effects of surface states. All of the above-mentioned properties mark this compound as a suitable promising candidate for spintronics applications.