First-principles study of electronic properties of Si doped FeSe{sub 0.9} alloys

Journal Article · Mon May 23 04:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4947999· OSTI ID:22608757

Kumar, Sandeep; Singh, Prabhakar P. ^[1]

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1. Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076 (India)

We have performed first-principles study of electronic and superconducting properties of FeSe{sub 0.9-x}Si{sub x} (x = 0.0, 0.05) alloys using Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). In our calculations, we used the local density approximation (LDA) for the exchange correlation potential. Our calculations show that these alloys are nonmagnetic in nature. We found that the substitution of Si at Se site into FeSe{sub 0.9} made subtle affects in the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe{sub 0.9} and FeSe{sub 0.85}Si{sub 0.05} alloys.

• OSTI ID: 22608757
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
APPROXIMATIONS
COMPUTERIZED SIMULATION
CORRELATIONS
DENSITY OF STATES
DOPED MATERIALS
ELECTRONIC STRUCTURE
FERMI LEVEL
IRON SELENIDES
SILICON ADDITIONS
SUPERCONDUCTIVITY
TRANSITION TEMPERATURE