Hartree-Fock and density functional calculations of the elastic constants of the alkaline-earth oxides: comparison with experiment

The periodic linear combination of atomic orbitals-self consistent field (L CAO-SCF) method was used to calculate the static elastic constants of MgO, CaO and SrO. The calculations have been made within the Hartree-Fock (HE) a nd the density functional (DF) levels of theory. In this last case, the exc hange-correlation potential correcting the electronic density uses either l ocal or gradient models. The different results of the calculations are comp ared with experiment and discussed according to the scheme of calculation a dopted and the quality of the basis set (all-electron or effective core pse udopotential sets used for CaO). (C) 2000 Elsevier Science Ltd. All rights reserved.