Magnetic and electronic properties of La-doped hexagonal 4H-SrMnO₃

As typical strongly correlated electronic materials, manganites show rich magnetic phase diagrams and electronic structures depending on the doped carrier density. Most previous relevant studies of doped manganites rely on the cubic/orthorhombic structures, while the hexagonal structure is much less studied. Here first-principles calculations are employed to investigate the magnetic and electronic structures of La-doped 4H-SrMnO₃. By systematically analyzing the two kinds of La-doped positions, our calculations predict that the doped electron with lattice distortion would prefer to form polarons, which contribute to the local magnetic phase transition, nonzero net magnetization, and semiconducting behavior. In addition, the energy gap decreases gradually with increasing doping concentration, indicating a tendency of insulator–metal transition.