CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1999, Vol. 16 ›› Issue (4): 372-394.

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Cohesive energy of elemental crystals:extended application of the linearized augmented planewave band method

Geng Wentong, Zhou Yumei, Wang Dingsheng   

  1. Laboratory for Surface Physics, Institute of Physics, and Center for Condensed Matter Physics, Academia Sinica, Beijing 100080
  • Received:1998-04-16 Online:1999-07-25 Published:1999-07-25

Abstract: 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.

Key words: cohesive energy, band calculation

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