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Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study

Journal Article


Abstract


  • In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μ B in agreement with the well-known Slater-Pauling rule M t = Z t - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity C V , the Grüneisen constant γ, and the Debye temperature Θ D are calculated.

Authors


  •   Wang, Xiaotian (external author)
  •   Khachai, Houari (external author)
  •   Khenata, Rabah (external author)
  •   Yuan, Hongkuan (external author)
  •   Wang, LiYing (external author)
  •   Wang, Wenhong (external author)
  •   Bouhemadou, Abdelmadjid (external author)
  •   Hao, Liyu (external author)
  •   Dai, Xuefang (external author)
  •   Guo, Ruikang (external author)
  •   Liu, Guodong (external author)
  •   Cheng, Zhenxiang

Publication Date


  • 2017

Citation


  • Wang, X., Khachai, H., Khenata, R., Yuan, H., Wang, L., Wang, W., Bouhemadou, A., Hao, L., Dai, X., Guo, R., Liu, G. & Cheng, Z. (2017). Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study. Scientific Reports, 7 (1), 16183-1-16183-13.

Scopus Eid


  • 2-s2.0-85034848581

Start Page


  • 16183-1

End Page


  • 16183-13

Volume


  • 7

Issue


  • 1

Place Of Publication


  • United Kingdom

Abstract


  • In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μ B in agreement with the well-known Slater-Pauling rule M t = Z t - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity C V , the Grüneisen constant γ, and the Debye temperature Θ D are calculated.

Authors


  •   Wang, Xiaotian (external author)
  •   Khachai, Houari (external author)
  •   Khenata, Rabah (external author)
  •   Yuan, Hongkuan (external author)
  •   Wang, LiYing (external author)
  •   Wang, Wenhong (external author)
  •   Bouhemadou, Abdelmadjid (external author)
  •   Hao, Liyu (external author)
  •   Dai, Xuefang (external author)
  •   Guo, Ruikang (external author)
  •   Liu, Guodong (external author)
  •   Cheng, Zhenxiang

Publication Date


  • 2017

Citation


  • Wang, X., Khachai, H., Khenata, R., Yuan, H., Wang, L., Wang, W., Bouhemadou, A., Hao, L., Dai, X., Guo, R., Liu, G. & Cheng, Z. (2017). Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study. Scientific Reports, 7 (1), 16183-1-16183-13.

Scopus Eid


  • 2-s2.0-85034848581

Start Page


  • 16183-1

End Page


  • 16183-13

Volume


  • 7

Issue


  • 1

Place Of Publication


  • United Kingdom