Investigation of the Thermodynamic and Electronic Properties of Double Perovskite Ca2CoNbO6

摘要: In the present work, a self-consistent ab initio calculation using full-potential linearized augmented plane wave (FP-LAPW) method within framework of spin-polarized density functional theory (DFT) was used to study structural, electronic, and thermodynamic properties Ca2CoNbO6 double perovskite compound. The generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE) GGA + U were used. results obtained for electronic show ferrimagnetic half-metallic behavior novelty our work is such as heat capacity Debye temperature which showed an important effect pressure compared temperature.