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

Authors

Xiaotian Wang, Hebei University of Technology, University of Wollongong
Zhenxiang Cheng, University of WollongongFollow
Jian Li Wang, University of WollongongFollow
Habib Rozale, University of Sidi-Bel-Abbès
Juntao Yang, Hubei University of Automotive Technology
Zheyin Yu, University of WollongongFollow
Guodong Liu, Hebei University of Technology

RIS ID

106850

Publication Details

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.

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.

Grant Number

ARC/FT0990391

Additional Grant Number

http://purl.org/au-research/grants/ARC/FT0990391