Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Abstract

The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.