info:eu-repo/semantics/article
Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material
Fecha
2018-05Registro en:
Deluque Toro, Crispulo Enrique; Mosquera Polo, A. S.; Gil Rebaza, Arles Víctor; Landínez Téllez, D. A.; Roa Rojas, J.; Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material; Springer/Plenum Publishers; Journal of Low Temperature Physics; 5-2018
0022-2291
CONICET Digital
CONICET
Autor
Deluque Toro, Crispulo Enrique
Mosquera Polo, A. S.
Gil Rebaza, Arles Víctor
Landínez Téllez, D. A.
Roa Rojas, J.
Resumen
We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 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 (C11, C12 and C44), 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 CV ≈ CP was found at temperatures below T = 400 K, with Dulong?Petit limit values, which is higher than those, reported for simple perovskites.