Electronic structure and magnetic properties of the perovskite cerium manganese oxide from ab initio calculations

We have performed first-principle calculations of the structural, electronic and magnetic properties of cerium manganese oxide (CeMnO)3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA and GGA+U approaches. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The results show a half-metallic ferromagnetic ground state for CeMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic CeMnO3 a candidate material for future spintronic application. © 2014 Elsevier Ltd. All rights reserved.