Open AccessMany-body interactions between ions in LiH crystal and its equation of state under high pressure
Author(s) -
Lihua Jiang,
Fusheng Liu,
Chunling Tian
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.4412
Subject(s) - ion , ionic bonding , isothermal process , atomic orbital , equation of state , range (aeronautics) , ionic crystal , atomic physics , thermodynamics , materials science , physics , quantum mechanics , composite material , electron
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.