Akademik Veri Yönetim Sistemi
3rd International Conference on Applied Engineering and Natural Sciences, Konya, Türkiye, 20 - 23 Temmuz 2022, ss.2216
Half-metallic band gaps investigations of Li2TiMnO6 double perovskite compound were calculated with WIEN2k [1, 2] program using GGA-PBE and GGA+mBJ methods [3-5]. First, using the ground-state calculations, the ferromagnetic phase was found energetically more stable than the nonmagnetic phase. The ground-state energy values were fitted with Murnaghan’s equation of states [6]. The equilibrium lattice constant was obtained at 7.78 Å. Secondly, the electronic properties of Li2TiMnO6 compound were investigated and down-spin electrons showed metallic nature while up-spin electrons had half-metallic band gaps around the Fermi energy level in both GGA and GGA+mBJ methods. The valence band maximum (VBM) values were calculated as -0.089 eV and -1.729 eV, and the conducting band minimum values were obtained as 0.586 eV and 1.576 eV in GGA and GGA+mBJ methods, respectively. In both methods, the closest distances to the Fermi energy level, namely the half-metallic band gaps, were obtained as 0.089 eV and 1.576 eV, respectively. The increase in band gaps was quite remarkable when GGA+mBJ method was used. Finally, the magnetic properties of Li2TiMnO6 compound were investigated and its magnetic moment was obtained as 5.00 μB/f.u. in its most stable state. The differences used in the calculation methods did not affect the magnetic properties of the compound. The main contributions to the total magnetic moment come from Mn and O-atoms. These partial contributions indicate that the electron bonding of Mn and O atoms was less than that of Li and Ti atoms. Li2TiMnO6 double perovskite compound is a true half-metallic ferromagnetic material with effective electronic and magnetic properties.