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Cohesive energy of elemental crystals:extended application of the linearized augmented planewave band method
Geng Wentong, Zhou Yumei, Wang Dingsheng
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    1999, 16 (4): 372-394.  
Abstract278)      PDF (788KB)(1000)      
All-electron self-consistent linearized augmented planewave band method in the local spin density functional and warped muffin tin approximation is used to calculate the cohesive energy of as many as 58 elemental crystals including not only simple, noble and transition metals, but also the covalent and inert gas so lids. Calculation scheme for achieving good results for this wide range of cryst a ls is thoroughly discussed. The numerical results are in general agreement with those of other band-structure methods and the experimental data.
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THE STUDY OF BASIS FUNCTION IN LAPW METHOD AND WORK FUNCTION OF OVERLAYER-SUBSTRATE SYSTEM
Chen Lujun, Luo Enze, Wang Ning, Wang Dingsheng
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    1989, 6 (2): 139-148.  
Abstract172)      PDF (638KB)(695)      
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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