First-principles Study of Electronic Properties of FeCr x Se Alloys
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First-principles Study of Electronic Properties of FeCrxSe Alloys Sandeep Kumar, Surender Kumar and Prabhakar P. Singh MRS Advances / Volume 1 / Issue 24 / January 2016, pp 1803 - 1809 DOI: 10.1557/adv.2016.256, Published online: 11 April 2016
Link to this article: http://journals.cambridge.org/abstract_S2059852116002565 How to cite this article: Sandeep Kumar, Surender Kumar and Prabhakar P. Singh (2016). First-principles Study of Electronic Properties of FeCrxSe Alloys. MRS Advances, 1, pp 1803-1809 doi:10.1557/adv.2016.256 Request Permissions : Click here
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MRS Advances © 2016 Materials Research Society DOI: 10.1557/adv.2016.256
First-principles Study of Electronic Properties of FeCrxSe Alloys Sandeep Kumar1, Surender Kumar1 and Prabhakar P. Singh1 1 Deparment of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, INDIA. 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. INTRODUCTION It was Kamihara and his research group who first reported superconductivity in Fe-based superconductors. This report of superconductivity led to a more extensive research in the area of Fe-based superconductors. The iron based superconductors like FeSe with a superconducting transition temperature Tc = 8 K is a special case among the Fe-based superconductors. It has drawn much attention because of its simple structure among the family of these superconductors. Its simple structure facilitates the understanding of the electronic, optical and superconducting properties of Fe-based materials. An extensive study of iron chalcogenides superconductors like FeSe in terms of its superconducting properties has been reported earlier in Ref. [1-5]. It is interesting to see the effect of disorder with doping at Fe or Se or interstitial sites. Several groups have reported about the enhancement of the superconducting transition temperature up to 15 K for the alloys of FeSe [3-5]. There is no doubt that pressure always plays a crucial role in changing the superconducting transition temperature and in this dire
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