New type of ferromagnetic insulator: Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf).

H. R. Fuh, Y. P. Liu, Z. R. Xiao*, 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

24 引文 斯高帕斯(Scopus)

摘要

Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.

原文英語
頁(從 - 到)7-12
頁數6
期刊Journal of Magnetism and Magnetic Materials
357
DOIs
出版狀態已發佈 - 2014 5月

ASJC Scopus subject areas

  • 電子、光磁材料
  • 凝聚態物理學

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