Structural and magnetic properties CuAl1-xCrxS2 alloys

C. Ortega López, G. Casiano Jiménez, M. J. Espitia

Research output: Contribution to journalArticle

Abstract

In this paper computational calculations were performed based on the density functional theory DFT, to investigate the structural, electronic and magnetic properties of CuAl1-xCrxS2 (x=0.0, 0.50 and 1.00) alloys. Pseudopotential method was used, as is implemented in the Quantum-Espresso code. We found that the alloys crystallize in a tetragonal structure belonging to space group 122 (I-42d) with lattice constants a=5.290Å, c=10.378Å for x=0.5 and a=5.283Å, c=10.366Å for x=1.00. These values are in good agreement with experimental results. Additionally, we found that the alloys possess an antiferromagnetic behaviour with magnetic moments 4,20μβ/cell and 4,05μβ/cell, respectively. From the analysis of the density of states, it is clear that the alloys have a half-metallic behaviour due to the Cr-d and Cu-d states crossing the Fermi level. This compounds can be used in spintronic.

LanguageEnglish
Article number012051
JournalJournal of Physics: Conference Series
Volume687
Issue number1
DOIs
Publication statusPublished - Feb 12 2016

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magnetic properties
cells
pseudopotentials
magnetic moments
density functional theory
electronics

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Structural and magnetic properties CuAl1-xCrxS2 alloys. / Ortega López, C.; Casiano Jiménez, G.; Espitia, M. J.

In: Journal of Physics: Conference Series, Vol. 687, No. 1, 012051, 12.02.2016.

Research output: Contribution to journalArticle

Ortega López, C. ; Casiano Jiménez, G. ; Espitia, M. J. / Structural and magnetic properties CuAl1-xCrxS2 alloys. In: Journal of Physics: Conference Series. 2016 ; Vol. 687, No. 1.
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