Study of the half-metallic materials double perovskites Sr 2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations

Y. P. Liu, H. R. Fuh, Y. K. Wang*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

21 引文 斯高帕斯(Scopus)

摘要

Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.

原文英語
頁(從 - 到)25-29
頁數5
期刊Journal of Magnetism and Magnetic Materials
341
DOIs
出版狀態已發佈 - 2013

ASJC Scopus subject areas

  • 電子、光磁材料
  • 凝聚態物理學

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