First-principles study of structural, ...
Document type :
Article dans une revue scientifique
Permalink :
Title :
First-principles study of structural, elastic, thermodynamic, electronic and magnetic properties for the quaternary Heusler alloys CoRuFeZ (Z = Si, Ge, Sn)
Author(s) :
Benkaddour, K. [Auteur]
Chahed, Abbes [Auteur]
Amar, Amina [Auteur]
Rozale, Habib [Auteur]
Lakdja, Abdelaziz [Auteur]
Benhelal, Omar [Auteur]
Sayede, Adlane [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Chahed, Abbes [Auteur]
Amar, Amina [Auteur]
Rozale, Habib [Auteur]
Lakdja, Abdelaziz [Auteur]
Benhelal, Omar [Auteur]
Sayede, Adlane [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Journal title :
Journal of Alloys and Compounds
Volume number :
687
Pages :
211-220
Publication date :
2016-12-05
HAL domain(s) :
Chimie/Chimie inorganique
English abstract : [en]
The electronic structure and magnetic properties of CoRuFeZ (Z = Si, Ge, and Sn) quaternary Heusler compounds were investigated using the full-potential linearized augmented plane wave (FPLAPW) method in framework of the ...
Show more >The electronic structure and magnetic properties of CoRuFeZ (Z = Si, Ge, and Sn) quaternary Heusler compounds were investigated using the full-potential linearized augmented plane wave (FPLAPW) method in framework of the density functional theory (DFT). The results showed that CoRuFeZ (Z = Si, Ge, and Sn) compounds were stable in Y-type1 structure. By use the GGA-mBJ, the CoRuFeGe and CoRuFeSn compounds were true half-metallic (HM) ferromagnets. The CoRuFeSi had a nearly HM characteristic. The minority band gaps were 0.557 eV, 0.444 eV and 0.428 eV for CoRuFeSi, CoRuFeGe and CoRuFeSn, respectively. The total magnetic moments of CoRuFeGe and CoRuFeSn compounds were obtained 5 μB per formula unit, which were in agreement with Slater-Pauling rule Mtot = (Ztot − 24). CoFeTiSi alloy can transform from a nearly half-metallic to a half-metallic alloy by employing a little expansion stress (+1.725% relatively to the equilibrium lattice constant a0). The half-metalliciy characteristic exists in relatively wide ranges of 5.9–6.9 Å, 5.825–6.063 Å and 5.921–7.187 Å for CoRuFeSi, CoRuFeGe and CoRuFeSn compounds, respectively, which makes them promising candidates in spintronics.Show less >
Show more >The electronic structure and magnetic properties of CoRuFeZ (Z = Si, Ge, and Sn) quaternary Heusler compounds were investigated using the full-potential linearized augmented plane wave (FPLAPW) method in framework of the density functional theory (DFT). The results showed that CoRuFeZ (Z = Si, Ge, and Sn) compounds were stable in Y-type1 structure. By use the GGA-mBJ, the CoRuFeGe and CoRuFeSn compounds were true half-metallic (HM) ferromagnets. The CoRuFeSi had a nearly HM characteristic. The minority band gaps were 0.557 eV, 0.444 eV and 0.428 eV for CoRuFeSi, CoRuFeGe and CoRuFeSn, respectively. The total magnetic moments of CoRuFeGe and CoRuFeSn compounds were obtained 5 μB per formula unit, which were in agreement with Slater-Pauling rule Mtot = (Ztot − 24). CoFeTiSi alloy can transform from a nearly half-metallic to a half-metallic alloy by employing a little expansion stress (+1.725% relatively to the equilibrium lattice constant a0). The half-metalliciy characteristic exists in relatively wide ranges of 5.9–6.9 Å, 5.825–6.063 Å and 5.921–7.187 Å for CoRuFeSi, CoRuFeGe and CoRuFeSn compounds, respectively, which makes them promising candidates in spintronics.Show less >
Language :
Anglais
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille
CNRS
Centrale Lille
Univ. Artois
Université de Lille
Collections :
Research team(s) :
Couches minces & nanomatériaux (CMNM)
Submission date :
2019-09-25T14:05:20Z