Electronic and Magnetic Properties of Double Perovskites A2FeReO6 (A = Ba, Ca)

J. I. MELO; R. WEHT

Buenos Aires

Congreso; At the Frontiers of Condensed Matter IV, Current Trends and Novel Materials; 2008

Centro Atómico Constituyentes - Comisión Nacional de Energía Atómica

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.