First-principles study of structural, electronic, magnetic and thermodynamic properties of the double perovskite Ba2CeCoO6. (July 2016)

• Record Type: Journal Article
• Authors: Xie, Huan-Huan; Gao, Qiang; Li, Lei; Lei, Gang; Hu, Xian-Ru; Deng, Jian-Bo
• Is Part Of: Solid state communications. Volume 239(2016)
• Page Start: 49
• Page End: 54
• Publication Date: 2016-07
• Subjects: A Double perovskite -- D Half-metallic ferromagnetism -- D Thermodynamic property -- E First-principles calculations; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2016.04.008
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: The structural, electronic and magnetic properties of cubic double perovskite Ba2 CeCoO6 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. Abstract : Highlights: We investigate the properties of Ba2 CeCoO6 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.