Electronic and magnetic properties of double perovskites (, Ca) |
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| Authors: | Juan Ignacio Melo Ruben Weht |
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| Affiliation: | aDepartamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, 1428 Buenos Aires, Argentina;bGerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Avenida General Paz y Constituyentes, 1650 San Martín, Argentina;cInstituto de Tecnología Prof. Jorge A. Sábato, Universidad Nacional de San Martín/CNEA, Argentina |
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| Abstract: | We have studied the magnetic and electronic properties of double perovskites A2FeReO6 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 Ca2FeReO6. Instead, we found that small correlations could induce a bad metallic behavior as suggested in more recent experiments. |
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| Keywords: | Double perovskites Magnetic properties Metal– insulator transition |
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