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Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases.

The ab initio Hartree-Fock linear combination of atomic orbitals method implemented in the program crystal is used to study the relative stability of the dense wurtzite and layered graphite phases of beryllium oxide along the transformation pathway wurtzite-ggraph ite. Bulk electronic structures are compared. Geometric and energetic relaxation of slabs parallel to the (110) and (001) surfaces of these two phases, respectively, are calculated in order to estimate the changes of the electronic structure, population analysis, electron charge densities, band structure, and density of states of the surface ions with respect to the bulk.