The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus \emph{B}, Shear modulus \emph{G}, Young's modulus \emph{E} and Poisson's ratio υ are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of state, and charge distribution. The ionicity in the Be−H bond is mainly featured by charge transfer from Be 2\emph{s} to H 1\emph{s} atomic orbitals while its covalency is dominated by the hybridization of H 1\emph{s} and Be 2\emph{p} states. The valency in BeH2 can be represented as Be1.99+H0.63−, which suggests that significant charge transfer process exists.
@article{arxiv.0905.4589,
title = {Mechanical and chemical bonding properties of ground state BeH$_2$},
author = {Bao-Tian Wang and Ping Zhang and Hongliang Shi and Bo Sun and Weidong Li},
journal= {arXiv preprint arXiv:0905.4589},
year = {2015}
}