LiF is an ionic crystal with large band gap that has been used extensively in experiments on the shock and static compression of various materials. Because it melts at high temperature£¬ and remains transparent up to at least 200GPa£¬which makes it possible to measure properties of materials in a wide range of pressures. Recently, several researches turn their interests into thermodynamic properties and optical properties of LiF.
In this report, we will introduce the development of thermal conductivity measurement technology and show some results of the electronic structures¡¢the thermodynamic properties and optical properties of LiF by using the paw approach of the plane wave based on the density-functional theory.Our calculation results demonstrate that the calculated equation of state parameters and optical properties are good agreement with the experimental results at ambient atmosphere. We also studied and discussed how the pressure and the temperature affect the thermal conductivity and optical properties of LiF.