Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6

In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba<sub>2</sub>Er(Nb,Sb)O<sub>6</sub>. All calculations were performed with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) based on the Density Fu...

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Autores principales: Gil Rebaza, Arles Víctor, Deluque Toro, C. E., Landínez Téllez, D. A., Roa Rojas, J.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Física
Perovskite
Strontium compounds
Double perovskites
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/85283
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-85283
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Perovskite
Strontium compounds
Double perovskites
spellingShingle Física
Perovskite
Strontium compounds
Double perovskites
Gil Rebaza, Arles Víctor
Deluque Toro, C. E.
Landínez Téllez, D. A.
Roa Rojas, J.
Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
topic_facet Física
Perovskite
Strontium compounds
Double perovskites
description In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba<sub>2</sub>Er(Nb,Sb)O<sub>6</sub>. 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 μ<sub>B</sub> per formula unit due to Er atoms.
format Articulo
Articulo
author Gil Rebaza, Arles Víctor
Deluque Toro, C. E.
Landínez Téllez, D. A.
Roa Rojas, J.
author_facet Gil Rebaza, Arles Víctor
Deluque Toro, C. E.
Landínez Téllez, D. A.
Roa Rojas, J.
author_sort Gil Rebaza, Arles Víctor
title Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
title_short Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
title_full Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
title_fullStr Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
title_full_unstemmed Electronic structure of the double perovskite Ba2Er(Nb,Sb)O 6
title_sort electronic structure of the double perovskite ba2er(nb,sb)o 6
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/85283
work_keys_str_mv AT gilrebazaarlesvictor electronicstructureofthedoubleperovskiteba2ernbsbo6
AT deluquetoroce electronicstructureofthedoubleperovskiteba2ernbsbo6
AT landineztellezda electronicstructureofthedoubleperovskiteba2ernbsbo6
AT roarojasj electronicstructureofthedoubleperovskiteba2ernbsbo6
bdutipo_str Repositorios
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