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A class of rare antiferromagnetic metallic oxides: double perovskite AMn(3)V(4)O(12) (A = Na+, Ca2+, and La3+) and the site-selective doping effect

Journal Article


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Abstract


  • We have investigated the structural, electronic, and magnetic properties of A-site-ordered double-perovskite-structured oxides, AA(3)'(BO12)-O-4 (A = Na, Ca, and La) with Mn and V at A' and B sites, respectively, using first-principle calculations based on the density functional theory. Our calculation results show that the antiferromagnetic phase is the ground state for all the compounds. By changing the A-site ions from Na+ to Ca2+ and then to La3+, the transfer of charge between Mn and O ions was changed from 1.56 to 1.55 and then to 1.50, and that between the V and O ions changed from 2.01 to 1.95 and then to 1.93, revealing the cause for the unusual site-selective doping effect. Mn 3d electrons dominate the magnetic moment and are localized, with an intense hybridization with O 2p orbitals, which indicates that the magnetic exchange interaction between Mn ions is mediated through O and that the super exchange mechanism will take effect. These materials have a large one-electron bandwidth W, and the ratio of the on-site Coulomb repulsion U to W is less than the critical value (U/W)(c), which leads to metallic behavior of AMn(3)V(4)O(12). This is further evidenced by the large number of free electrons contributed by V at the Fermi surface. These calculations, in combination with the reported experimental data, prove that these double perovskites belong to the rare antiferromagnetic metallic oxides.

Authors


  •   Zhang, Guangbiao (external author)
  •   Wang, Yuan Xu (external author)
  •   Cheng, Zhenxiang
  •   Yan, Yuli (external author)
  •   Peng, Chengxiao (external author)
  •   Wang, Chao (external author)
  •   Dong, Shuai (external author)

Publication Date


  • 2015

Citation


  • Zhang, G., Wang, Y., Cheng, Z., Yan, Y., Peng, C., Wang, C. & Dong, S. (2015). A class of rare antiferromagnetic metallic oxides: double perovskite AMn(3)V(4)O(12) (A = Na+, Ca2+, and La3+) and the site-selective doping effect. Physical Chemistry Chemical Physics, 17 (19), 12717-12721.

Scopus Eid


  • 2-s2.0-84929222846

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=2477&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1475

Has Global Citation Frequency


Number Of Pages


  • 4

Start Page


  • 12717

End Page


  • 12721

Volume


  • 17

Issue


  • 19

Place Of Publication


  • United Kingdom

Abstract


  • We have investigated the structural, electronic, and magnetic properties of A-site-ordered double-perovskite-structured oxides, AA(3)'(BO12)-O-4 (A = Na, Ca, and La) with Mn and V at A' and B sites, respectively, using first-principle calculations based on the density functional theory. Our calculation results show that the antiferromagnetic phase is the ground state for all the compounds. By changing the A-site ions from Na+ to Ca2+ and then to La3+, the transfer of charge between Mn and O ions was changed from 1.56 to 1.55 and then to 1.50, and that between the V and O ions changed from 2.01 to 1.95 and then to 1.93, revealing the cause for the unusual site-selective doping effect. Mn 3d electrons dominate the magnetic moment and are localized, with an intense hybridization with O 2p orbitals, which indicates that the magnetic exchange interaction between Mn ions is mediated through O and that the super exchange mechanism will take effect. These materials have a large one-electron bandwidth W, and the ratio of the on-site Coulomb repulsion U to W is less than the critical value (U/W)(c), which leads to metallic behavior of AMn(3)V(4)O(12). This is further evidenced by the large number of free electrons contributed by V at the Fermi surface. These calculations, in combination with the reported experimental data, prove that these double perovskites belong to the rare antiferromagnetic metallic oxides.

Authors


  •   Zhang, Guangbiao (external author)
  •   Wang, Yuan Xu (external author)
  •   Cheng, Zhenxiang
  •   Yan, Yuli (external author)
  •   Peng, Chengxiao (external author)
  •   Wang, Chao (external author)
  •   Dong, Shuai (external author)

Publication Date


  • 2015

Citation


  • Zhang, G., Wang, Y., Cheng, Z., Yan, Y., Peng, C., Wang, C. & Dong, S. (2015). A class of rare antiferromagnetic metallic oxides: double perovskite AMn(3)V(4)O(12) (A = Na+, Ca2+, and La3+) and the site-selective doping effect. Physical Chemistry Chemical Physics, 17 (19), 12717-12721.

Scopus Eid


  • 2-s2.0-84929222846

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=2477&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/1475

Has Global Citation Frequency


Number Of Pages


  • 4

Start Page


  • 12717

End Page


  • 12721

Volume


  • 17

Issue


  • 19

Place Of Publication


  • United Kingdom