EFFECT OF THE QUALITY OF THE ATOMIC ORBITALS BASIS-SET ON THE RELAXATION AND ELECTRONIC-STRUCTURE OF THE (110) SURFACE OF LITHIUM-OXIDE

Geometric relaxation, surface formation energies and the electronic st ructure of the (110) surface of lithium oxide are deduced from a study of slabs of different thickness by a Hartree-Fock ab initio approach. The use of a more extended all-electron basis set improves our previo us results and makes them more consistent with those obtained for lith ium sulfide, particularly with respect to the band structure.