Electronic structures and half-metallicity in perovskite BaRu1−xFexO3: first-principles studies
1 Department of Physics, Shanghai
2 Department of Physics, Henan University of Science and Technology, Luoyang 471003, P.R. China
Received in final form: 29 May 2013
Published online: 2 October 2013
The electronic structures of the Fe-doped perovskite ruthenates BaRu1−xFexO3 with x = 0, 0.25, 0.5, 0.625, 0.75, and 1 are investigated through density-functional calculations. Large exchange splitting and small crystal field splitting are found in BaFeO3, and a contrary scenario can take place on BaRuO3 as expected since the Ru atom has a highly extended 4d orbital. The small exchange splitting and extended 4d states are the reasons why the obtained spin magnetic moment (0.628μB) is significantly lower than the spin only value (2μB) for the t2g3↑ t2g1↓ electronic configuration for Ru4+ ion. Further investigations suggest that Fe substitution at the Ru sites can suppress the bandwidths of Ru 4d orbital, leading to the half-metallic behaviour in BaRu1−xFexO3 with x = 0.625 and 0.75. The different orbital feature of the Ru4+ ions in BaRu0.375Fe0.625O3 is presented, which reflects the influence of Fe dopant on Ru 4d orbitals.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013