First-principles study of structural, ...
Type de document :
Article dans une revue scientifique
URL permanente :
Titre :
First-principles study of structural, elastic, thermodynamic, electronic and magnetic properties for the quaternary Heusler alloys CoRuFeZ (Z = Si, Ge, Sn)
Auteur(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]
Titre de la revue :
Journal of Alloys and Compounds
Numéro :
687
Pagination :
211-220
Date de publication :
2016-12-05
Discipline(s) HAL :
Chimie/Chimie inorganique
Résumé en anglais : [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 ...
Lire la suite >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.Lire moins >
Lire la suite >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.Lire moins >
Langue :
Anglais
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille
CNRS
Centrale Lille
Univ. Artois
Université de Lille
Collections :
Équipe(s) de recherche :
Couches minces & nanomatériaux (CMNM)
Date de dépôt :
2019-09-25T14:05:20Z