First principle calculations of alkali hydride electronic structures

Abstract

Electronic structure, volume optimization, bulk moduli, elastic constants, and frequenciesof the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated usingthe full potential augmented plane wave method, extended with local orbitals, and thefull potential linearized augmented plane wave method. The obtained resultsshow some common features in the electronic structure of these compounds, butalso clear differences, which cannot be explained using simple empirical trends.The differences are particularly prominent in the electronic distributions andinteractions in various crystallographic planes. In the light of these findings we haveelaborated some selected experimental results and discussed several theoreticalapproaches frequently used for the description of various alkali hydride properties.