Electronic and magnetic properties of double perovskites A2FeReO6 (A = Ba, Ca)

JUAN IGNACIO MELO; RUBEN WEHT

PHYSICA B - CONDENSED MATTER

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2009 vol. 404 p. 2754 - 2756

0921-4526

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.