Skip to main content
placeholder image

Origin of d0 half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds

Journal Article


Abstract


  • Plane-wave pseudo-potential methods based on density functional theory are employed to investigate the electronic structures, magnetic properties of newly designed DO3-type XO3 (X=Li, Na, K and Rb) compounds. Result shows they are d0 HM ferromagnets with total magnetic moment of 5.00 μB. Importantly, the d0 HM characteristic is originated from the polarization of the p-orbitals of O atoms in these hypothetical compounds. The structure stability in the aspects of cohesion energy and formation energy of these four compounds have been tested. The spin-flip gaps of the four XO3 compounds are quite large (>1.00 eV). Furthermore, the d0 HM behavior can be maintained in a wide range of lattice constants.

Authors


  •   Wang, Xiaotian (external author)
  •   Cheng, Zhenxiang
  •   Wang, Jian Li.
  •   Rozale, Habib (external author)
  •   Yang, Juntao (external author)
  •   Yu, Zheyin (external author)
  •   Liu, Guodong (external author)

Publication Date


  • 2016

Citation


  • Wang, X., Cheng, Z., Wang, J., Rozale, H., Yang, J., Yu, Z. & Liu, G. (2016). Origin of d0 half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds. Journal of Magnetism and Magnetic Materials, 412 95-101.

Scopus Eid


  • 2-s2.0-84962456160

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2072

Has Global Citation Frequency


Number Of Pages


  • 6

Start Page


  • 95

End Page


  • 101

Volume


  • 412

Place Of Publication


  • Netherlands

Abstract


  • Plane-wave pseudo-potential methods based on density functional theory are employed to investigate the electronic structures, magnetic properties of newly designed DO3-type XO3 (X=Li, Na, K and Rb) compounds. Result shows they are d0 HM ferromagnets with total magnetic moment of 5.00 μB. Importantly, the d0 HM characteristic is originated from the polarization of the p-orbitals of O atoms in these hypothetical compounds. The structure stability in the aspects of cohesion energy and formation energy of these four compounds have been tested. The spin-flip gaps of the four XO3 compounds are quite large (>1.00 eV). Furthermore, the d0 HM behavior can be maintained in a wide range of lattice constants.

Authors


  •   Wang, Xiaotian (external author)
  •   Cheng, Zhenxiang
  •   Wang, Jian Li.
  •   Rozale, Habib (external author)
  •   Yang, Juntao (external author)
  •   Yu, Zheyin (external author)
  •   Liu, Guodong (external author)

Publication Date


  • 2016

Citation


  • Wang, X., Cheng, Z., Wang, J., Rozale, H., Yang, J., Yu, Z. & Liu, G. (2016). Origin of d0 half-metallic characteristic in DO3-type XO3 (X=Li, Na, K and Rb) compounds. Journal of Magnetism and Magnetic Materials, 412 95-101.

Scopus Eid


  • 2-s2.0-84962456160

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2072

Has Global Citation Frequency


Number Of Pages


  • 6

Start Page


  • 95

End Page


  • 101

Volume


  • 412

Place Of Publication


  • Netherlands