Abstract

An ab initio calculation of the static structural properties of Be is presented. The total structural energy is calculated using pseudopotentials and the local density-functional formalism with the atomic number as the only input. The lattice constant, Poisson's ratio, and the bulk modulus are predicted by calculating the total energy of the system. The deviations of the calculated results for lattice constants c, a, and c/a are approximately 1% when compared with experimental results. Poisson's ratio and the bulk modulus are also in reasonably good agreement with the measured values.

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