The behaviours of LiH under high pressure and high temperature are studied using first-principles calculation. We have studied the pressure dependence of the electronic energy band gap as well as possible insulator-metal phase transition. We have calculated temperature, heat capacity, and equation-of-state along the principal Hugoniot. The calculated results agree well with the experiments.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics