1st International Conference on Engineering and Applied Natural Sciences, Konya, Turkey, 10 - 13 May 2022, pp.1517
The half-metallic ferromagnetic properties of Na2MgTiO6
double perovskite compound were investigated with WIEN2k code [1-3]. The
calculations were performed with PBE-GGA approximation [4,5]. First, the
compound was formed in the 225-space group. Second, volume-energy optimization
curve was performed, and FM phase was obtained energetically more stable than NM
phase. The lattice parameter was obtained 7.89 Å. Then electronic properties
were investigated, and the spin-up states of the compound showed semiconductor
character. Here, the total band gap was obtained as 3.094 eV. The valence band
maximum value is 2.664 eV while the conduction band minimum value is -0.430 eV.
The half-metallic band gap of Na2MgTiO6 compound is
-0.43015 eV. In spin-down states, the valence electrons showed metallic
character as they were intertwined with the conduction band. Finally, the total
magnetic moment of Na2MgTiO6 was obtained as 4.00 µB/f.u.
When atomic comparisons were made, the most contribution to the magnetic moment
came from O-atom. The high symmetry in the spin-up and spin-down densities of
states of Na, Mg and Ti-atoms leads to bonded states of electrons in orbitals.
These bounded states cause a decrease in spin contributions. However, the
asymmetric electron distributions in the up and down spins of O-atom make the
spin contributions more than the other atoms. This is directly reflected in the
magnetic moment. Na2MgTiO6 double perovskite compound is
a candidate material for use in spintronic applications with its electronic,
magnetic, and high spin polarization.