First-principles study of electronic properties of FeSe{sub 1-x}S{sub x} alloys

Journal Article · Fri May 06 04:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946537· OSTI ID:22606545

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

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

We have studied the electronic and superconducting properties of FeSe{sub 1-x}S{sub x} (x = 0.0, 0.04) alloys by first-principles calculations using the Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). The electronic structure calculations show the ground states of S-doped FeSe to be nonmagnetic. We present the results of our unpolarized calculations for these alloys in terms of density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe and FeSe{sub 0.96}S{sub 0.04} alloys. We find that the substitution of S at Se site into FeSe exhibit the subtle changes in the electronic structure with respect to the parent FeSe. We have also estimated bare Sommerfeld constant (γ{sub b}), electron-phonon coupling constant (λ) and the superconducting transition temperature (T{sub c}) for these alloys, which were found to be in good agreement with experiments.

• OSTI ID: 22606545
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1728; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
COMPUTERIZED SIMULATION
COUPLING CONSTANTS
DENSITY
DENSITY OF STATES
DOPED MATERIALS
ELECTRON-PHONON COUPLING
ELECTRONIC STRUCTURE
FERMI LEVEL
GROUND STATES
IRON COMPOUNDS
IRON SELENIDES
PHONONS
SELENIUM COMPOUNDS
SOMMERFELD CONSTANT
SULFUR COMPOUNDS
TERNARY ALLOY SYSTEMS
TRANSITION TEMPERATURE