Electronic Structure of the Double Perovskite Ba2Er(Nb,Sb)O6

21st Latin American Symposium on Solid State Physics

Rebaza, A. V. Gil^1 ; Toro, C. E. Deluque^2 ; Téllez, D. A. Landínez^3 ; Roa-Rojas, J.^3

Depto. de Física, Facultad de Ciencias Exactas-UNLP, Instituto de Física la Plata IFLP-CONICET, cc 67 (1900) La Plata, Argentina^1

Grupo de Nuevos Materiales, Departamento de Física, Universidad Popular Del Cesar, Valledupar, Colombia^2

Grupo de Física de Nuevos Materiales, Departamento de Física, Universidad Nacional de Colombia, AA 5997, Bogotá DC, Colombia^3

关键词: Density of charges;    Double perovskites;    Electronic density;    FP-LAPW;    Full potential linear augmented plane wave methods;    State equations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/480/1/012041/pdf
DOI  :  10.1088/1742-6596/480/1/012041

来源: IOP

【 摘 要 】

In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba2Er(Nb,Sb)O6. 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 μBper formula unit due to Er atoms.