Electronic and magnetic properties of alkali metal chlorides A 2 MCl 6 (A = K, Rb, Cs; M = Mn, Mo): A density functional theory study

Abstract

Detailed first-principles calculations of the electronic structure and magnetic properties of alkali metal chlorides of the type A 2 MCl 6 (A = K, Rb, Cs; M = Mn, Mo) have been performed using the density functional theory (DFT). The calculated optimized lattice constants show close agreement with experimental results. The electronic band structure and density of states (DOS) were investigated for the first time using different schemes of generalized gradient approximation (GGA) such as Wu-Cohen GGA, modified Becke Johnson potential and GGA plus Hubbard U parameter method. We found that the Hubbard U correction significantly improves the current DFT results. The calculated band structures of K 2 MoCl 6 or Cs 2 MoCl 6 indicate that the spin up electrons have metallic structure while the spin down configurations have semi-conducting nature together resulting in a half-metallic behavior. Finally, the analysis of magnetic properties indicates a ferromagnetic nature for all these compounds. These findings indicate that the alkali metal chlorides K 2 MoCl 6 and Cs 2 MoCl 6 are potentially promising candidates for future applications in the field of spintronics.