CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2008, Vol. 25 ›› Issue (1): 97-100.

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First Principle Study of Magnetism and Electronic Structure of Fen/Urn Superlattices

LI Hengshuai1, HU Haiquan2, REN Zhongmin1, CUI Shouxin2   

  1. 1. College of Auto and Traffic Engineering, Liaocheng University, Liaocheng 252059, China;
    2. College of Physics Science & Information Engineering, Liaocheng University, Liaocheng 252059, China
  • Received:2006-07-28 Revised:2007-01-07 Online:2008-01-25 Published:2008-01-25
  • Supported by:
    Supported by the HI-TECH Research and Development Program of China(No.2004AA32G090);the Science Foundation for Distinguished Young Scientist of Shandong Province(No.02BS050);the Natural Science Foundation of Shandong Province(No.Y2006A02)

Abstract: Electronic structure and magnetism of Fen/Crn superlattices(SL) with various layer thickness(n=1,3,5) are studied using a full-potential linearized augmented plan-wave(FLAPW) method within a density functional formalism. It is shown that ferromagnetic state is a preferable phase in the ground state and the intrinsic spin density wave length is about 2 monolayers(ML). The magnetic moment of Fe layer is slightly modified by an intelvening Cr layer, and becomes stronger with the increase of n. The direction of Cr magnetic moment alternates layer by layer. An antiferromagnetic coupling hetween interfacial Fe and Cr layers is observed. There is a moderate hybridization between d-states of Fe and Cr atoms near Fermi energy.

Key words: electronic structure, magnetism, full-potential linerized augmented plan-wave(FLAPW)

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