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CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1989, Vol. 6 ›› Issue (2): 139-148.

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THE STUDY OF BASIS FUNCTION IN LAPW METHOD AND WORK FUNCTION OF OVERLAYER-SUBSTRATE SYSTEM

Chen Lujun1, Luo Enze1, Wang Ning2, Wang Dingsheng3   

  1. 1. Department of physics, XIDIAN University, Xi'an;
    2. Beijin vacuum Electronic Devices Research Institute;
    3. Institute of physics, Academia sinia, Beijing
  • Received:1988-03-23 Online:1989-06-25 Published:1989-06-25

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Abstract: A method with a set of improved basis functions in vaouum-jellium region for Film-LAPW, method suited to jellium/slab model is proposed. The calculations for examination of this method, with three layers of W slab to simulate the W(100) surface covered with Cs overlayer is made. The results are more stabilized and accurate, and are much closer to experiments. The contribution weights of each vaccum basis function to the wave function is analysed.

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