Structure and properties of a beryllium dilayer

Abstract

All-electron, density-functional calculations on an hcp Be dilayer find c/a at equilibrium to be 1.69±0.03, a=4.20±0.02 a.u. (Kohn, Sham, Gaspar) or c/a=1.69±0.02, a=4.10±0.03 a.u. (Hedin and Lundqvist). In either case there is very weak interplanar bonding. While these structural properties are noticeably different from those of the bulk crystal, the dilayer work function (Hedin and Lundqvist) is essentially identical to the experimental bulk value.