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Effects of disorder in FeSe: an ab initio study

DSpace at IIT Bombay

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Field Value
 
Title Effects of disorder in FeSe: an ab initio study
 
Creator SINGH, PP
 
Subject electronic-structure
phase-diagram
superconductivity
alloys
approximation
model
 
Description Using the coherent-potential approximation, we have studied the effects of excess Fe, Se deficiency and substitutions of S and Te on the Se sub-lattice and Co, Ni and Cu on the Fe sub-lattice in FeSe. Our results show that (i) a small amount of excess Fe substantially disorders the Fe-derived bands while an Se deficiency affects mainly the Se-derived bands, (ii) the substitution of S or Te enhances the possibility of Fermi surface nesting, especially in FeSe(0.5)Te(0.5), in spite of disordering the Se-derived bands and (iii) the electron doping through Co, Ni or Cu disorders the system and pushes down the Fe-derived bands, thereby destroying the possibility of Fermi surface nesting. A comparison of these results with the rigid-band, virtual-crystal and supercell approximations reveals the importance of describing disorder with the coherent-potential approximation.
 
Publisher IOP PUBLISHING LTD
 
Date 2011-08-03T16:23:02Z
2011-12-26T12:54:17Z
2011-12-27T05:41:57Z
2011-08-03T16:23:02Z
2011-12-26T12:54:17Z
2011-12-27T05:41:57Z
2010
 
Type Article
 
Identifier JOURNAL OF PHYSICS-CONDENSED MATTER, 22(13), -
0953-8984
http://dx.doi.org/10.1088/0953-8984/22/13/135501
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9085
http://hdl.handle.net/10054/9085
 
Language en