LXXXTII. A new calculation of some properties of metallic beryllium

Summary A quantum mechanical calculation of the lattice constant, compressibility, cohesive energy and work function of metallic beryllium is carried out, using an extension of the cellular method of Wigner and Seitz. Wave functions and energies corresponding to the lowest electronic state in the metal are obtained by numerical integration of the Schrödinger equation, and the ion-core field used is of the Hartree type. The Fermi energy is evaluated by determining the effective electronic mass according to the method devised by Bardeen. Free-electron values are used for the exchange and correlation energies ; it is pointed out that the corrections to these two terms may tend to cancel each other. The energy of the valence electrons in the free atom is obtained from the calculations of Hartree, together with the correlation energy. With the exception of the work function, the final results agree very satisfactorily with experiment and compare favourably with the values obtained by more elaborate methods.