Science-advisor
REGISTER info/FAQ
Login
username
password
     
forgot password?
register here
 
Research articles
  search articles
  reviews guidelines
  reviews
  articles index
My Pages
my alerts
  my messages
  my reviews
  my favorites
 
 
Stat
Members: 3643
Articles: 2'487'895
Articles rated: 2609

29 March 2024
 
  » arxiv » cond-mat/0504659

 Article overview


Role of C in MgC_xNi_3 investigated from first principles
P. Jiji Thomas Joseph ; Prabhakar P. Singh ;
Date 26 Apr 2005
Journal Phys. Rev. B 72, 064519 (2005)
AbstractThe influence of vacancies in the $C$ sub-lattice of $MgCNi_{3}$, on its structural, electronic and magnetic properties are studied by means of the density-functional based Korringa-Kohn-Rostoker Green’s function method formulated in the atomic sphere approximation. Disorder is taken into account by means of coherent-potential approximation. Characterizations representing the change in the lattice properties include the variation in the equilibrium lattice constants, bulk modulus and pressure derivative of the bulk modulus, and that of electronic structure include the changes in the, total, partial and $mathbf{k}$-resolved density of states. The incipient magnetic properties are studied by means of fixed-spin moment method of alloy theory, together in conjunction with the phenomenological Ginzburg-Landau equation for magnetic phase transition. The first-principles calculations reveal that due to the breaking of the $C$-$Ni$ bonds, some of the $Ni$ 3d states, which were lowered in energy due to strong hybridization, are transfered back to higher energies thereby increasing the itinerant character in the material. The Bloch spectral densities evaluated at the high symmetry points however reveal that the charge redistribution is not uniform over the cubic Brillouin zone, as new states are seen to be created at the $Gamma$ point, while a shift in the states on the energy scale are seen at other high symmetry points.
Source arXiv, cond-mat/0504659
Services Forum | Review | PDF | Favorites   
 
Visitor rating: did you like this article? no 1   2   3   4   5   yes

No review found.
 Did you like this article?

This article or document is ...
important:
of broad interest:
readable:
new:
correct:
Global appreciation:

  Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.

browser claudebot






ScienXe.org
» my Online CV
» Free


News, job offers and information for researchers and scientists:
home  |  contact  |  terms of use  |  sitemap
Copyright © 2005-2024 - Scimetrica