Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)

We have studied the magnetic and electronic properties of double perovskites A2 FeReO6 with A = Ba and Ca using ab initio methods based on density functional theory. It has been shown that when changing Ba by Ca the system undergoes a metal-insulator transition coincidentally to a structural phase t...

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Detalles Bibliográficos
Autores principales:	Melo, J.I., Weht, R.
Formato:	JOUR
Materias:	Double perovskites Magnetic properties Metal-insulator transition Ab initio method Electronic and magnetic properties Magnetic and electronic properties Metallic behaviors Structural phase transition Barium Calcium Density functional theory Electron mobility Electronic properties Insulation Metal insulator boundaries Perovskite Semiconductor insulator boundaries Metal insulator transition
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_09214526_v404_n18_p2754_Melo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_09214526_v404_n18_p2754_Melo
record_format	dspace
spelling	todo:paper_09214526_v404_n18_p2754_Melo2023-10-03T15:45:21Z Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca) Melo, J.I. Weht, R. Double perovskites Magnetic properties Metal-insulator transition Ab initio method Double perovskites Electronic and magnetic properties Magnetic and electronic properties Metallic behaviors Structural phase transition Barium Calcium Density functional theory Electron mobility Electronic properties Insulation Magnetic properties Metal insulator boundaries Perovskite Semiconductor insulator boundaries Metal insulator transition We have studied the magnetic and electronic properties of double perovskites A2 FeReO6 with A = Ba and Ca using ab initio methods based on density functional theory. It has been shown that when changing Ba by Ca the system undergoes a metal-insulator transition coincidentally to a structural phase transition, even if conduction band fillings are not significantly changed. Our results suggest that only considering a quite large correlation term on the Re site could explain an insulating character for Ca2 FeReO6. Instead, we found that small correlations could induce a bad metallic behavior as suggested in more recent experiments. © 2009 Elsevier B.V. All rights reserved. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Weht, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09214526_v404_n18_p2754_Melo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Double perovskites Magnetic properties Metal-insulator transition Ab initio method Double perovskites Electronic and magnetic properties Magnetic and electronic properties Metallic behaviors Structural phase transition Barium Calcium Density functional theory Electron mobility Electronic properties Insulation Magnetic properties Metal insulator boundaries Perovskite Semiconductor insulator boundaries Metal insulator transition
spellingShingle	Double perovskites Magnetic properties Metal-insulator transition Ab initio method Double perovskites Electronic and magnetic properties Magnetic and electronic properties Metallic behaviors Structural phase transition Barium Calcium Density functional theory Electron mobility Electronic properties Insulation Magnetic properties Metal insulator boundaries Perovskite Semiconductor insulator boundaries Metal insulator transition Melo, J.I. Weht, R. Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)
topic_facet	Double perovskites Magnetic properties Metal-insulator transition Ab initio method Double perovskites Electronic and magnetic properties Magnetic and electronic properties Metallic behaviors Structural phase transition Barium Calcium Density functional theory Electron mobility Electronic properties Insulation Magnetic properties Metal insulator boundaries Perovskite Semiconductor insulator boundaries Metal insulator transition
description	We have studied the magnetic and electronic properties of double perovskites A2 FeReO6 with A = Ba and Ca using ab initio methods based on density functional theory. It has been shown that when changing Ba by Ca the system undergoes a metal-insulator transition coincidentally to a structural phase transition, even if conduction band fillings are not significantly changed. Our results suggest that only considering a quite large correlation term on the Re site could explain an insulating character for Ca2 FeReO6. Instead, we found that small correlations could induce a bad metallic behavior as suggested in more recent experiments. © 2009 Elsevier B.V. All rights reserved.
format	JOUR
author	Melo, J.I. Weht, R.
author_facet	Melo, J.I. Weht, R.
author_sort	Melo, J.I.
title	Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)
title_short	Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)
title_full	Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)
title_fullStr	Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)
title_full_unstemmed	Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)
title_sort	electronic and magnetic properties of double perovskites a2 fereo6 (a = ba, ca)
url	http://hdl.handle.net/20.500.12110/paper_09214526_v404_n18_p2754_Melo
work_keys_str_mv	AT meloji electronicandmagneticpropertiesofdoubleperovskitesa2fereo6abaca AT wehtr electronicandmagneticpropertiesofdoubleperovskitesa2fereo6abaca
_version_	1782026943124733952

Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)

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