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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2009
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09214526_v404_n18_p2754_Melo http://hdl.handle.net/20.500.12110/paper_09214526_v404_n18_p2754_Melo |
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paper:paper_09214526_v404_n18_p2754_Melo2023-06-08T15:50:33Z Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca) Melo, Juan Ignacio Weht, Ruben Oscar 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. 2009 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09214526_v404_n18_p2754_Melo 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, Juan Ignacio Weht, Ruben Oscar 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. |
| author |
Melo, Juan Ignacio Weht, Ruben Oscar |
| author_facet |
Melo, Juan Ignacio Weht, Ruben Oscar |
| author_sort |
Melo, Juan Ignacio |
| 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) |
| publishDate |
2009 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09214526_v404_n18_p2754_Melo http://hdl.handle.net/20.500.12110/paper_09214526_v404_n18_p2754_Melo |
| work_keys_str_mv |
AT melojuanignacio electronicandmagneticpropertiesofdoubleperovskitesa2fereo6abaca AT wehtrubenoscar electronicandmagneticpropertiesofdoubleperovskitesa2fereo6abaca |
| _version_ |
1768543282934054912 |