First-principles study of half-metallic materials in double-perovskite A 2FeMO 6 (M = Mo, Re, and W) with IVA group elements set on the A-site position

Y. P. Liu, H. R. Fuh, Yin-Kuo Wang

研究成果: 雜誌貢獻文章

15 引文 斯高帕斯(Scopus)


In this work, calculations based on density functional theory were carried out with full structural optimization and using the generalized gradient approximation (GGA). In addition, the correlation effect (GGA+U) in the double-perovskite structure A 2BB′O 6 (A = Si, Ge, Sn, and Pb) is considered. As the valence electrons between IIA (s 2) and IVA (p 2) are similar, the IVA group of elements is settled on the A-site ion position with fixed BB′ combinations as FeM (M = Mo, Re, and W). The p-d hybridization with double exchange is the main course of the ferrimagnetic half-metallic properties. For M = Mo and Re, all compounds can be half-metallic (HM) materials, with Si 2FeReO 6 and Ge 2FeReO 6 recommended for the GGA+U process. For M = W, only A = Sn and Pb are suitable options for HM materials. However, considering that Si, Ge, Sn, and Pb are quite different from Sr, an examination of structural stability is needed. All compounds are found to be stable, except for the Si-based double-perovskite structure.

頁(從 - 到)18032-18037
期刊Journal of Physical Chemistry C
出版狀態已發佈 - 2012 八月 30


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films