Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba{sub 2}NiMoO{sub 6} Material
- Universidad del Magdalena, Grupo de Nuevos Materiales, Facultad de Ingeniería (Colombia)
- Facultad de Ciencias Exactas – UNLP, Instituto de Física La Plata – IFLP, CONICET-CCT La Plata, Depto. de Física (Argentina)
We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba{sub 2}NiMoO{sub 6} double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C{sub V} ≈ C{sub P} was found at temperatures below T = 400 K, with Dulong–Petit limit values, which is higher than those, reported for simple perovskites.
- OSTI ID:
- 22810000
- Journal Information:
- Journal of Low Temperature Physics, Vol. 192, Issue 5-6; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-2291
- Country of Publication:
- United States
- Language:
- English
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