Eur. Phys. J. B (2013) 86: 414
https://doi.org/10.1140/epjb/e2013-40005-8

Regular Article

Electronic structures and half-metallicity in perovskite BaRu_1−xFe_xO₃: first-principles studies

¹ Department of Physics, Shanghai University, Shanghai 200444, P.R. China
² Department of Physics, Henan University of Science and Technology, Luoyang 471003, P.R. China

^a e-mail: jczhang@staff.shu.edu.cn

Received: 3 January 2013
Received in final form: 29 May 2013
Published online: 2 October 2013

Abstract

The electronic structures of the Fe-doped perovskite ruthenates BaRu_1−xFe_xO₃ 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 (0.628μ_B) is significantly lower than the spin only value (2μ_B) for the t_2g3↑ t_2g1↓ 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 BaRu_1−xFe_xO₃ with x = 0.625 and 0.75. The different orbital feature of the Ru⁴⁺ ions in BaRu_0.375Fe_0.625O₃ is presented, which reflects the influence of Fe dopant on Ru 4d orbitals.