Abstract
Slabs from one to five layers thick have been studied by using the CRYSTAL ab-initio program, in order to test their suitability to simulate the (001) surface of a semi-infinite LiH crystal. Surface and relaxation energies have been evaluated, as well as ionic charges, orbital populations, dipole and quadrupole moments perpendicular to the surface, energy bands and density-of-states spectra. The three-layer slab appears to be adequate for a reasonable approach to problems concerning surface processes.
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