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First-principles Study of Electronic Properties of FeCrxSe Alloys

Published online by Cambridge University Press:  11 April 2016

Sandeep Kumar ,
Surender Kumar  and
Prabhakar P. Singh
Sandeep Kumar*
Affiliation:
Deparment of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, INDIA.
Surender Kumar
Affiliation:
Deparment of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, INDIA.
Prabhakar P. Singh
Affiliation:
Deparment of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, INDIA.
*
*(Email: sandeep@phy.iitb.ac.in)
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Abstract

We performed first-principles study of electronic properties of FeCrxSe (x=0.0, 0.01, 0.02, 0.04) alloys using the Green’s function-based Korringa-Kohn-Rostoker Atomic Sphere Approximation method within the coherent potential approximation (KKR-ASA-CPA). The KKR-ASA-CPA method is implemented with density function theory (DFT). We find that the excess of Cr into FeSe significantly affects the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), partial DOS, band structures, Fermi surface, bare Sommerfeld constant and the superconducting transition temperature of FeCr0.01Se, FeCr0.02Se and FeCr0.04Se alloys respectively. Our calculations show that calculated Tc for these alloys are close to experimental values, given the nature of approximations used in our calculations.

Keywords

electronic structureFealloy
Type
Articles
Information
MRS Advances , Volume 1 , Issue 24: Theory, Characterization, and Modeling , 2016 , pp. 1803 - 1809
Copyright
Copyright © Materials Research Society 2016 

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References

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