Investigation of the Thermodynamic and Electronic Properties of Double Perovskite Ca2CoNbO6

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