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

Authors : Evren Görkem ÖZDEMİR

Pages : 909-918

Doi:10.35378/gujs.1073140

View : 183 | Download : 241

Publication Date : 2023-06-01

Article Type : Research Paper

Abstract :The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic insert ignore into journalissuearticles values(FM); and non-magnetic insert ignore into journalissuearticles values(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.
Keywords : GGA, WIEN2k, Half metallicity, Ab initio, Perovskite