Xenon fluoride( XeF2) crystal is an important chemical etching and laser device material. In this paper pressure-volume( p-V) relationship of XeF2crystals has been obtained in the range of 0 ～ 120 GPa using the molecular dynamics simulations,based on the generalized gradient approximation( GGA) and local density approximation( LDA) of density functional theory( DFT).The results show that at the low pressure the crystal data of XeF2gotten by two methods are in good agreements with experimental data.Meanwhile...
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