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Fermi surfaces and phase stability of Ba(Fe1-x M-x)(2)As-2 (M = Co,Ni,Cu,Zn)

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Title Fermi surfaces and phase stability of Ba(Fe1-x M-x)(2)As-2 (M = Co,Ni,Cu,Zn)
 
Creator KHAN, SN
ALAM, A
JOHNSON, DD
 
Subject ELECTRONIC-STRUCTURE
RANDOM ALLOYS
SUPERCONDUCTIVITY
CR
INCOMMENSURATE
PHOTOEMISSION
COMMENSURATE
MAGNETISM
SYSTEM
WAVES
 
Description BaFe2As2 with transition-metal doping exhibits a variety of rich phenomena from the coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FSs), formation energies (Delta E-f), and densities of states (DOSs) of electron-doped Ba(Fe1-xMx)(2)As-2 with M = {Co, Ni, Cu, Zn} in tetragonal (I4/mmm) and orthorhombic (Fmmm) structures in nonmagnetic, antiferromagnetic, and paramagnetic (disordered local moment) states. We explain changes to the phase stability (Delta E-f) and Fermi surfaces (and nesting) due to chemical and magnetic disorder. We compare our results to observed/assessed properties and contrast alloy theory with the results expected from the rigid-band model. With alloying, the DOS changes from common band (Co, Ni) to split band (Cu, Zn), which dictates Delta E-f and can overwhelm FS-nesting instabilities, as for the Cu and Zn cases.
 
Publisher AMER PHYSICAL SOC
 
Date 2014-12-28T14:02:16Z
2014-12-28T14:02:16Z
2014
 
Type Article
 
Identifier PHYSICAL REVIEW B, 89(20)
1098-0121
1550-235X
http://dx.doi.org/10.1103/PhysRevB.89.205121
http://dspace.library.iitb.ac.in/jspui/handle/100/16701
 
Language English