Journal
PHYSICAL REVIEW B
Volume 79, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.174530
Keywords
arsenic alloys; band structure; barium alloys; density functional theory; Fermi level; iridium alloys; iron alloys; ruthenium alloys; strontium alloys; superconducting materials
Funding
- Department of Energy, Division of Materials Sciences and Engineering
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The electronic structures of Ba(Fe,Ru)(2)As-2 and Sr(Fe,Ir)(2)As-2 are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In particular, the isoelectronic substitution of Fe by Ru does not provide doping but rather suppresses the spin-density wave characteristic of the pure Fe compound by a reduction in the Stoner enhancement and an increase in the bandwidth due to hybridization involving Ru. The electronic structure near the Fermi level otherwise remains quite similar to that of BaFe2As2. The behavior of the Ir alloy is similar except that in this case there is additional electron doping.
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