First principles study of structural, electronic and magnetic properties of Bi doped in hexagonal SrMnO3

The structural, electronic and magnetic properties of Bi doped in hexagonal SrMnO3 have been investigated using the pseudo-potential plane wave method within the generalized gradient approximation plus on site repulsion U (GGA + U) method by first principles density functional theory calculations. The electronic structures present that SrMnO3 and Sr0.5Bi0.5MnO3 are insulator and conductor, respectively. The density of states (DOSs) and charge density maps indicate that hybridization exists between some of O bands with those of Mn and Bi bands, the bands between Sr and O is mainly ionic. The doping of Bi ion improves the electronic conductivity. The magnetic phases are determined from the total energy calculations for each magnetic configuration, the results show that both the ground state configurations of SrMnO3 and Sr0.5Bi0.5MnO3 are antiferromagnetic state agreeing very well with the experimental reports. The spin magnetic moments of SrMnO3 and Sr0.5Bi0.5MnO3 have been obtained to investigate the magnetic properties.

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► The bonding of Mn–O and Bi–O are mainly covalent.
► Mn 3d electrons are important for magnetic properties of Sr0.5Bi0.5MnO3.
► Double exchange mechanism, Bi doping enhanced electrical conductivity.
► The ground states of SrMnO3 and Sr0.5Bi0.5MnO3 are AFM1 and AFM2, respectively.