Electronic structures and half-metallicity in perovskite BaRu 1−x Fe x O 3: first-principles studies

Tongwei Li, Zhenjie Feng, Chao Jing, Feng Hong, Shixun Cao and Jincang Zhang ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 10, 1-6

Abstract: The electronic structures of the Fe-doped perovskite ruthenates BaRu 1−x Fe x O 3 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 BaFeO 3 , and a contrary scenario can take place on BaRuO 3 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 2g 3↑ t 2g 1↓ electronic configuration for Ru 4+ 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−x Fe x O 3 with x = 0.625 and 0.75. The different orbital feature of the Ru 4+ ions in BaRu 0.375 Fe 0.625 O 3 is presented, which reflects the influence of Fe dopant on Ru 4d orbitals. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40005-8

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