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"Electronic and magnetic properties of double perovskites A2FeReO6 (A=Ba,Ca)"
J.I. Melo and R. Weht
Proc. of the Workshop "At the Frontiers of Condensed Matter IV - Current Trends and Novel Materials" (FCM2008), Buenos Aires, Argentina, December 9-12, 2008. Ed. J. Guevara, A.M. Llois, G. Lozano and R. Weht
Physica B Condens. Matter. 404(18) (2009) 2754-2756
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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