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 Ca 2 CoNbO 6...

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Bibliographic Details
Published inJournal of superconductivity and novel magnetism Vol. 31; no. 10; pp. 3085 - 3090
Main Authors Benosmane, W., Benstaali, W., Abbad, A., Benmalem, Y., Bentounes, H. A.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.10.2018
Subjects
Characterization and Evaluation of Materials
Condensed Matter Physics
Magnetic Materials
Magnetism
Physics
Physics and Astronomy
Review
Strongly Correlated Systems
Superconductivity
Double perovskite
Heat capacity
Half metallic
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Summary: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 Ca 2 CoNbO 6 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 Ca 2 CoNbO 6 double perovskite such as heat capacity and Debye temperature which showed an important effect of pressure compared to the temperature.
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-018-4851-0