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Largest magnetic moments in the half-heusler alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A first-principles study

Journal Article


Abstract


  • A recent theoretical work indicates that intermetallic materials LiMnZ (Z = N, P) with a half-Heusler structure exhibit half-metallic (HM) behaviors at their strained lattice constants, and the magnetic moments of these alloys are expected to reach as high as 5 μB per formula unit. (Damewood et al. Phys. Rev. B 2015, 91, 064409). This work inspired us to find new Heusler-based half-metals with the largest magnetic moment. With the help of the first-principles calculation, we reveal that XCrZ (X = K, Rb, Cs; Z = S, Se, Te) alloys show a robust, half-metallic nature with a large magnetic moment of 5 μB at their equilibrium and strained lattice constants in their most stable phases, while the excellent HM nature of LiCrZ (Z = S, Se, Te) alloys can be observed in one of their metastable phases. Moreover, the effects of uniform strain in LiCrZ (Z = S, Se, Te) alloys in type II arrangement have also been discussed.

UOW Authors


  •   Wang, Xiaotian (external author)
  •   Cheng, Zhenxiang
  •   Liu, Guodong (external author)

Publication Date


  • 2017

Citation


  • Wang, X., Cheng, Z. & Liu, G. (2017). Largest magnetic moments in the half-heusler alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A first-principles study. Materials, 10 (9), 1-14.

Scopus Eid


  • 2-s2.0-85029479792

Number Of Pages


  • 13

Start Page


  • 1

End Page


  • 14

Volume


  • 10

Issue


  • 9

Place Of Publication


  • Switzerland

Abstract


  • A recent theoretical work indicates that intermetallic materials LiMnZ (Z = N, P) with a half-Heusler structure exhibit half-metallic (HM) behaviors at their strained lattice constants, and the magnetic moments of these alloys are expected to reach as high as 5 μB per formula unit. (Damewood et al. Phys. Rev. B 2015, 91, 064409). This work inspired us to find new Heusler-based half-metals with the largest magnetic moment. With the help of the first-principles calculation, we reveal that XCrZ (X = K, Rb, Cs; Z = S, Se, Te) alloys show a robust, half-metallic nature with a large magnetic moment of 5 μB at their equilibrium and strained lattice constants in their most stable phases, while the excellent HM nature of LiCrZ (Z = S, Se, Te) alloys can be observed in one of their metastable phases. Moreover, the effects of uniform strain in LiCrZ (Z = S, Se, Te) alloys in type II arrangement have also been discussed.

UOW Authors


  •   Wang, Xiaotian (external author)
  •   Cheng, Zhenxiang
  •   Liu, Guodong (external author)

Publication Date


  • 2017

Citation


  • Wang, X., Cheng, Z. & Liu, G. (2017). Largest magnetic moments in the half-heusler alloys XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te): A first-principles study. Materials, 10 (9), 1-14.

Scopus Eid


  • 2-s2.0-85029479792

Number Of Pages


  • 13

Start Page


  • 1

End Page


  • 14

Volume


  • 10

Issue


  • 9

Place Of Publication


  • Switzerland