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Electronic structures and magnetic properties of a II-II-V based diluted magnetic semiconductor Ba1−xKx(Cd1−yMny)2As2 with decoupled charge and spin doping

Journal Article


Abstract


  • By using the density functional theory within Perdew–Burke–Ernzerh of generalized gradient

    approximation, the electronic structures and magnetic properties of Ba K Cd Mn As 1 1 22 - - xx y y ( )

    system were investigated. Undoped compound BaCd As 2 2 is a semiconductor crystallized with a

    hexagonal CaAl Si 2 2−typestructure. After local moments doping via isovalent(Cd2+, Mn2+)

    substitutions, Ba Cd Mn As ( ) 1 22 -y y is antiferromagnetic system, which is attributed to the superexchange

    interactions between the Mn2+ ions in the high spin state. With itinerant holes introduced

    via off-stoichiometry (Ba2+, +K )substitutions, Ba K Cd Mn As 1 1 22 - - xx y y ( ) system (except for the

    system doped with the most nearest neighbor Mn-Mn pair) changes from antiferromagnetic to

    ferromagnetic, resulted from the indirect exchange interactions based on p − d exchange coupling

    between As 4p and Mn 3d orbitals. Moreover, hypothetical supercells Ba K Cd Mn As 10 2 22 2 24 with

    different lattice parameters under mechanical compression and expansion were calculated to study

    the effect of itinerant holes on the Curie temperature. Our results reveal that the

    Ba K Cd Mn As 1 1 22 - - xx y y ( ) system with small lattice has more holes amount and better holes mobility,

    leading to a higher Curie temperature for the CaAl Si 2 2-type structure DMSs.

UOW Authors


  •   Yang, Juntao (external author)
  •   Luo, Shijun (external author)
  •   Cheng, Zhenxiang
  •   Wang, Xiaotian (external author)
  •   Xiong, Yongchen (external author)
  •   Amel, Laref (external author)

Publication Date


  • 2016

Citation


  • Yang, J., Luo, S., Cheng, Z., Wang, X., Xiong, Y. & Amel, L. (2016). Electronic structures and magnetic properties of a II-II-V based diluted magnetic semiconductor Ba1−xKx(Cd1−yMny)2As2 with decoupled charge and spin doping. Materials Research Express, 3 (10), 105903-1-105903-10.

Scopus Eid


  • 2-s2.0-84994460482

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2331

Start Page


  • 105903-1

End Page


  • 105903-10

Volume


  • 3

Issue


  • 10

Abstract


  • By using the density functional theory within Perdew–Burke–Ernzerh of generalized gradient

    approximation, the electronic structures and magnetic properties of Ba K Cd Mn As 1 1 22 - - xx y y ( )

    system were investigated. Undoped compound BaCd As 2 2 is a semiconductor crystallized with a

    hexagonal CaAl Si 2 2−typestructure. After local moments doping via isovalent(Cd2+, Mn2+)

    substitutions, Ba Cd Mn As ( ) 1 22 -y y is antiferromagnetic system, which is attributed to the superexchange

    interactions between the Mn2+ ions in the high spin state. With itinerant holes introduced

    via off-stoichiometry (Ba2+, +K )substitutions, Ba K Cd Mn As 1 1 22 - - xx y y ( ) system (except for the

    system doped with the most nearest neighbor Mn-Mn pair) changes from antiferromagnetic to

    ferromagnetic, resulted from the indirect exchange interactions based on p − d exchange coupling

    between As 4p and Mn 3d orbitals. Moreover, hypothetical supercells Ba K Cd Mn As 10 2 22 2 24 with

    different lattice parameters under mechanical compression and expansion were calculated to study

    the effect of itinerant holes on the Curie temperature. Our results reveal that the

    Ba K Cd Mn As 1 1 22 - - xx y y ( ) system with small lattice has more holes amount and better holes mobility,

    leading to a higher Curie temperature for the CaAl Si 2 2-type structure DMSs.

UOW Authors


  •   Yang, Juntao (external author)
  •   Luo, Shijun (external author)
  •   Cheng, Zhenxiang
  •   Wang, Xiaotian (external author)
  •   Xiong, Yongchen (external author)
  •   Amel, Laref (external author)

Publication Date


  • 2016

Citation


  • Yang, J., Luo, S., Cheng, Z., Wang, X., Xiong, Y. & Amel, L. (2016). Electronic structures and magnetic properties of a II-II-V based diluted magnetic semiconductor Ba1−xKx(Cd1−yMny)2As2 with decoupled charge and spin doping. Materials Research Express, 3 (10), 105903-1-105903-10.

Scopus Eid


  • 2-s2.0-84994460482

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2331

Start Page


  • 105903-1

End Page


  • 105903-10

Volume


  • 3

Issue


  • 10