Electronic structure and density of states in hexagonal BaMnO3

摘要

The electronic structure and density of states (DOS) of BaMnO3 compound are studied in the framework of density functional theory (DFT) using the generalized gradient approximation (GGA) and local density approximation (LDA). A number of different exchange-correlation functionals including hybrid (PBE, PZ and BLYP) exchange techniques have been used. The results show that in ambient conditions, the compound has metallic structure. It has been found from DOS calculations that the overlapping of bands near the Fermi energy are mainly due to the 3d state of Mn atoms.