Bulk properties of lithium hydride up to 100 Mbar

The electronic structure and equation of state of lithium hydride are investigated along the zero‐temperature isotherm up to 100 Mbar. The electronic part of energy and pressure are calculated using the augmented plane‐wave method (including Kohn‐Sham exchange and correlations). The lattice contribution is treated in a semi‐empirical model. Good agreement with experiment is obtained for the equilibrium lattice constant and minimum total energy. The compressibility modulus is about 20% too small. A semi‐metallic transition (2 Mbar) and a, metallic transition (30 Mbar) are predicted.