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A first-principles comparison of the electronic properties of MgCyNi3 and ZnCyNi3 alloys

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Title A first-principles comparison of the electronic properties of MgCyNi3 and ZnCyNi3 alloys
 
Creator JOSEPH, PJT
SINGH, PP
 
Subject nonoxide perovskite mgcni3
transition-metals
superconductivity
nickel
metamagnetism
pressure
mgcxni3
kobalt
mangan
system
 
Description First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnCyNi3 and MgCyNi3 using the Korringa-Kohn-Rostoker coherent-potential approximation method in the atomic sphere approximation (KKR-ASA CPA). As a function of decreasing C atomic percentage, we find a steady decrease in the lattice constant and bulk modulus in both alloys. However, the pressure derivative of the bulk modulus displays an opposite trend. Following the Debye model, which relates the pressure derivative of the bulk modulus to the average phonon frequency of the crystal, it can thus be argued that ZnCNi3 and its disordered alloys possess a different phonon spectrum in comparison to its MgCNi3 counterparts. This is further justified by the marked similarity we find in the electronic structure properties such as the variation in the density of states and the Hopfield parameters calculated for these alloys. The effects on the equation of state parameters and the density of states at the Fermi energy, for partial replacement of Mg by Zn, are also discussed.
 
Publisher IOP PUBLISHING LTD
 
Date 2011-08-03T12:50:54Z
2011-12-26T12:54:13Z
2011-12-27T05:41:48Z
2011-08-03T12:50:54Z
2011-12-26T12:54:13Z
2011-12-27T05:41:48Z
2006
 
Type Article
 
Identifier JOURNAL OF PHYSICS-CONDENSED MATTER, 18(23), 5333-5347
0953-8984
http://dx.doi.org/10.1088/0953-8984/18/23/007
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9032
http://hdl.handle.net/10054/9032
 
Language en