Realizing ferromagnetic insulators in electron doped double perovskites Sr2-xAxMnVO6; A = Sn, Bi

A theoretical study of new polar and magnetic double perovskites for photovoltaic applications

“…In that light, we considered three different crystal structures of cubic (space group Pm 3̄ m , a = 8.09), tetragonal (space group I 4/ m ; a = b = 5.50, c = 8.00), and monoclinic (space group P 21/ n ; a = 5.43, b = 5.74, c = 7.90; 85.59, 90.00, and 90.00), leaning on literature reports for similar double perovskites. 30–32 After performing structural optimizations, including atomic positions and lattice parameters, we found that the considered monoclinic structure yields lower total energy than the tetragonal and cubic structures. The calculated structural parameters listed in Table 1 indicate that after optimization, the symmetry is further decreased to triclinic symmetry.…”