First-principles study of tin doping effects on the structural and electronic properties in antiperovskite Mn₃GaN

In this paper, the crystal structure and electronic properties of Mn 3 Ga 1- x Sn x N(x=0, 0.25, 0.5, 0.75, 1) have been studied based on density functional theory. Results showed that the lattice constants of the Mn 3 Ga 1-x Sn x N compounds increase with the increase of Sn doping concentration. As the doping amount of Sn increases, the 3d orbitals of Mn and the 5p orbitals of Sn hybridize when the doping amount of Sn is 50%, the distance of Mn-Mn nearest neighbor atoms is maximum due to lattice distortion, which affects the interaction of Mn-Mn moment in the nearest neighbor in the Γ 5g antiferromagnetic structure, resulting in the minimum average magnetic moment of Mn ion.