info:eu-repo/semantics/article
Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
Fecha
2014-04Registro en:
Gil Rebaza, Arles Víctor; Deluque Toro, Crispulo Enrique; Téllez Landínez, D. A; Roa Rojas, J.; Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6; IOP Publishing; Journal of Physics: Conference Series; 480; 1; 4-2014; 1-5
1742-6588
1742-6596
CONICET Digital
CONICET
Autor
Gil Rebaza, Arles Víctor
Deluque Toro, Crispulo Enrique
Téllez Landínez, D. A
Roa Rojas, J.
Resumen
In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6. All calculations were performed with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) based on the Density Functional Theory (DFT). From the minimization of energy as a function of volume using the Murnaghan's state equation has been obtained the equilibrium lattice parameter and the bulk modulus of these compounds. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the density of charge, showing that these compounds have a total magnetic moment of 3.0 μB per formula unit due to Er atoms.