First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure

•The half metallic properties of CsCl-type RbS and KS have been studied.•The RbS's and KS's (1 1 1) slabs have been investigated.•Surface energy of RbS's and KS's (1 1 1) slabs are calculated.

The electronic and magnetic properties of RbS and KS in CsCl structure have been investigated by using the full-potential local-orbital minimum-basis method. Calculating the relation between the total energies and lattice parameters for RbS and KS, we find out that the equilibrium lattice parameters are 4.02 Å and 3.84 Å for RbS and KS, respectively. According to our calculations in generalized gradient approximation approximation, both RbS and KS are half-metallic ferromagnets with the magnetic moments of 1 μB per formula unit, and band gap of 4.287 eV for RbS and 4.395 eV for KS. We also have studied the electronic and magnetic properties of (1 1 1) surfaces of RbS and KS, and have found out that the half-metallicity of their bulk is preserved in all of those surfaces. Finally, through the calculations of formation energy of RbS and KS, it is found that their thin films are stable in the equilibrium conditions, and the Rb-terminated (1 1 1) slab of RbS and the K-terminated (1 1 1) slab of KS are more stable than their S-terminated (1 1 1) slabs. All of the above properties lead the compounds of RbS and KS in CsCl structure to be promising candidates for spintronic applications.

Graphical abstractSpin-polarized total and atomic DOS at S-(1 1 1) terminated slab and bulk in CsCl-type RbS. Figure optionsDownload full-size imageDownload as PowerPoint slide