First-principles study of structural, electronic, magnetic and thermodynamic properties of the double perovskite Ba2CeCoO6

• We investigate the properties of Ba2CeCoO6 using first principles calculation.
• This compound is a half-metal with a half-metallic gap of 0.18 eV.
• Using quasi-harmonic Debye model, we investigate the thermodynamic characters.

The structural, electronic and magnetic properties of cubic double perovskite Ba2CeCoO6 were calculated using first-principles full-potential local-orbital minimum-basis method. This compound has a cubic crystal structure with space group Fm 3¯m. By analysing the band structure we found, at the equilibrium lattice constant, this compound is a half-metal. Moreover, the half-metallicity can be kept under a large range of pressure. Meanwhile, the thermodynamic characters are investigated using the quasi-harmonic Debye model.