Ab initio studies of the electronic structure and magnetic properties of bulk and nano-particle CeCo2

G. Y. Guo*, Y. K. Wang, Y. Y. Chen

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

4 引文 斯高帕斯(Scopus)

摘要

We have carried out a theoretical study of the electronic structure and magnetic properties of both bulk and supercell slab CeCo2. The calculations are based on first-principles density functional theory with generalized gradient approximation (GGA) and also with the GGA + U scheme. Both GGA and GGA + U calculations predict bulk CeCo2 to be nonmagnetic, in agreement with experiments. However, calculations for a supercell slab with a 14 Å thickness, show that the system becomes ferrimagnetic. In particular, the local magnetic moments on all the Ce and Co atoms in the thin film are pronounced. This suggests that surface effect may play a significant role in the magnetism observed in nano-particle CeCo2.

原文英語
頁(從 - 到)e1193-e1194
期刊Journal of Magnetism and Magnetic Materials
272-276
發行號SUPPL. 1
DOIs
出版狀態已發佈 - 2004 五月
對外發佈

ASJC Scopus subject areas

  • 電子、光磁材料
  • 凝聚態物理學

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