Electronic and Magnetic Properties of Double Perovskites A2 FeReO6 (A=Ba,Ca)

J. I. MELO; R. WEHT

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

The American Physical Society.

Lugar: Washington, DC; Año: 2009 vol. 404 p. 2754 - 2756

0163-1829

We have studied the magnetic and electronic properties of double perovskites A2FeReO6 with A = Ba and Causing ab initio methods based on density functional theory. It has been shown that when changing Ba by Ca thesystem undergoes a metal-insulator transition coincidentally to a structural phase transition, even if conductionband fillings are not significantly changed. Our results suggest that only considering a quite large correlation termon the Re site could explain an insulating character for Ca2 FeReO6 . Instead, we found that small correlations couldinduce a bad metallic behavior as suggested in more recent experiments.Key words: Double perovskites, Magnetic properties, Metal-Insulator transitionPACS: 75.30.-m, 75.50.Cc