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

作者：Xie, Huan-Huan; Gao, Qiang; Li, Lei; Lei, Gang; Hu, Xian-Ru; Deng, Jian-Bo^*

来源：Solid State Communications, 2016, 239: 49-54.

DOI：10.1016/j.ssc.2016.04.008

• Double perovskite
• Half-metallic ferromagnetism
• Thermodynamic property
• First-principles calculations

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) over barm. 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.

• 出版日期2016-7
• 单位兰州大学