Possible Superconductivity in Fe-Sb Based Materials: Density Functional Study of LiFeSb

Journal Article · Tue Jan 01 00:00:00 EST 2008 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.78.174520· OSTI ID:968273

Zhang, Lijun ^[1]; Subedi, Alaska P ^[1]; Singh, David J ^[1]; Du, Mao-Hua ^[1]

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1. ORNL

We investigate the electronic and other properties of the hypothetical compound LiFeSb in relation to superconducting LiFeAs and FeSe using density-functional calculations. The results show that LiFeSb in the LiFeAs structure would be dynamically stable in the sense of having no unstable phonon modes and would have very similar electronic and magnetic properties to the layered Fe-based superconductors. Importantly, a very similar structure for the Fermi surface and a spin-density wave related to but stronger than that in the corresponding As compound is found. These results are indicative of possible superconductivity analogous to the Fe-As based compounds if the spin-density wave can be suppressed by doping or other means. Prospects for synthesizing this material in pure form or in solid solution with FeTe are discussed.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 968273
• Journal Information: Physical Review B, Vol. 78, Issue 17; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
FERMI LEVEL
FUNCTIONALS
MAGNETIC PROPERTIES
PHONONS
SOLID SOLUTIONS
SUPERCONDUCTIVITY
SUPERCONDUCTORS