Electronic and magnetic properties of alkali metal chlorides A₂MCl₆ (A = K, Rb, Cs; M = Mn, Mo): A density functional theory study

Abstract

Detailed first-principles calculations of the electronic structure inclusive of magnetic properties of alkali metal chlorides of the type A 2 MCl 6 (A = Alkali metal, 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 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.

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

“…Among the resulting compounds, some are half‐metallic 16‐24 ferromagnetic having excellent physical properties. These have 100% spin polarization at Fermi level, as; they are metallic in one spin state and insulating or semiconducting in other spin state.…”

Magnetoelectronic properties of ferromagnetic compounds Rb2TaZ6 (Z = Cl, Br) for possible spintronic applications

“…Our results are consistent with previous results, where the compounds of similar structures were found to be ferromagnetic. [ 27–29 ] We, therefore, consider Config‐II (ferromagnetic state) of these compounds for further calculations.…”

“…Recently, K 2 PtCl 6 ‐type cubic perovskite inorganic compounds such as Cs 2 NpBr 6 , K 2 MoCl 6 , Cs 2 MoCl 6 , and Cs 2 MnF 6 have received considerable attention because of their excellent half‐metallic ferromagnetic properties. [ 27–29 ] However, the complete physical properties of these materials are yet to be investigated. In this regard, we select Rb 2 TaZ 6 (Z = Cl, Br) for first‐principles calculations of their magnetic and spin‐dependent transport properties along with crystal structure analysis.…”

Hybrid and Inorganic Vacancy-Ordered Double Perovskites A2WCl6

“…As implied by the name, the structure of these compounds can be visualized as a double perovskite in which the second M′ site is vacant, resulting in isolated normalM normalX 6 2 − octahedra bound electrostatically by A-site cations. , Despite the lack of continuous cation–anion–cation connectivity, the iodide compounds display disperse bands as a consequence of the extended and polarizable orbitals on the anion. ,, Therefore, recent interest in these compounds has been driven by the potential use of Cs 2 SnI 6 and Cs 2 TeI 6 , as photovoltaic materials. Additionally, computational studies have explored the electronic structures of many members of the vacancy-ordered family and revealed structure–property relationships that can be used to select compounds with the most promising optoelectronic characteristics. − …”