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Many-body interactions between ions in LiH crystal and its equation of state under high pressure

Jiang Li-Hua Liu Fu-Sheng Tian Chun-Ling

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Many-body interactions between ions in LiH crystal and its equation of state under high pressure

Jiang Li-Hua, Liu Fu-Sheng, Tian Chun-Ling
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  • When the cohesive energy of LiH is calculated, the many-body correlation effect between ions and the contraction of ionic orbital are included, as two separate physical mechanisms in the total energy formula. The exchange-energy between electronic orbitals is directly computed without any adjustable parameters introduced. The results showed that many-body exchange-correlation effects markedly influence the properties at zero pressure and under high pressures. When the contributions of the nearest and next-nearest ions were taken into account, the results of the isothermal equation of state is in good agreement with experimental data in the pressure range of 0—90 GPa.
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  • Abstract views:  7751
  • PDF Downloads:  893
  • Cited By: 0
Publishing process
  • Received Date:  17 October 2007
  • Accepted Date:  04 December 2007
  • Published Online:  20 July 2008

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