Powered by OpenAIRE graph
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Computational Materi...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Computational Materials Science
Article . 2013 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
versions View all 2 versions

Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X=Ir, Pd, Pt and Rh): An ab initio study

Authors: Candan, A.; Baaziz, H.; Iyigor, A.; UĞUR, GÖKAY; Ugur, ŞULE; Charifi, Z.; Arikan, N.;

Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X=Ir, Pd, Pt and Rh): An ab initio study

Abstract

Abstract Self-consistent band calculations on four compounds of the L1 2 structure are presented. The structural, elastic, electronic and phonon properties of ScX 3 (X = Ir, Pd, Pt and Rh) compounds within density functional theory have been investigated. The calculated lattice constants for those compounds are in good agreement with the available theoretical and experimental values. The elastic constants ( C 11 , C 12 and C 44 ) in L1 2 phase for ScX 3 (X = Ir, Pd, Pt and Pd) compounds are calculated using the energy-strain method. These calculated elastic constants satisfy the mechanical stability criterion and the ductility of ScX 3 (X = Ir, Pd, Pt and Rh) is predicted by Pugh’s criterion. The band structure and density of states (DOS), and phonon dispersion curves have been obtained and compared with the available results as well as with existing theoretical calculations. The present band structure calculations predict that the L1 2 –ScX 3 (X = Ir, Pd, Pt and Pd) compounds are metals. Finally specific heat at constant volume versus temperature is calculated and discussed using the quasi harmonic approximation.

Country
Turkey
  • BIP!
    Impact byBIP!
    citations
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    26
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
26
Top 10%
Top 10%
Average