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Chinese Journal of High Pressure Physics  > 1987  >  1(1): 13-21 .
ZHANG Wan-Xiang, ZHANG Chun-Bin, LI Shao-Meng, CHEN Hao. Self-Consistent LMTO Calculations of the Equation of State at Zero Temperature for Copper[J]. Chinese Journal of High Pressure Physics, 1987, 1(1): 13-21 . doi: 10.11858/gywlxb.1987.01.003
Citation: ZHANG Wan-Xiang, ZHANG Chun-Bin, LI Shao-Meng, CHEN Hao. Self-Consistent LMTO Calculations of the Equation of State at Zero Temperature for Copper[J]. Chinese Journal of High Pressure Physics, 1987, 1(1): 13-21 . doi: 10.11858/gywlxb.1987.01.003
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Self-Consistent LMTO Calculations of the Equation of State at Zero Temperature for Copper

doi: 10.11858/gywlxb.1987.01.003

  • Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

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  • Corresponding author: ZHANG Wan-Xiang
  • Received Date: 14 Sep 1986
  • Rev Recd Date: 14 Sep 1986
  • Publish Date: 05 Sep 1987
    Abstract
  • By using the self-consistent LMTO method which is built on the framework of density functional theory, the equation of state of fcc copper at zero temperature is calculated tin the region of compression ratio from 1 to 4.5. The comparisons of our results with those obtained by two semiempirical methods, those by Albers et al. and TFC data at high pressure show clearly that the results are reasonable. The further research will be able to provide the theoretical basis for correcting the semiempirical methods, find out the similarities and differences between energy band method and TFC theory and improve the understanding of the interaction of a many body system.

     

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