Structural, electronic and elastic properties of alkali hydrides (MH: M = Li, Na, K, Rb, Cs): Ab initio study

Abstract

The structural, electronic and elastic properties of alkali metal hydrides (MH: M=Li, Na, K, Rb, Cs) are investigated by first principles calculation using the Vienna ab initio simulation package. The lattice constants, bulk modulus and the density of states are obtained. The calculated lattice parameters are in good agreement with the available results. A structural phase transition from NaCl to CsCl phase is predicted under high pressure. The electronic structure reveals that these materials are non-metallic at normal pressure. The computed elastic constants indicate that these hydrides are mechanically stable at ambient pressure. The calculated Debye temperature values are in good agreement with experimental results.