Empirical and ab initio local-density approximation studies of an MgO(100) twist grain boundary
Résumé
A comparison of local-density approximation and classical potential calculations on the [001], Σ = 5 twist grain boundary in MgO shows that thecomplex structure observed in the defective grain boundary is caused by asimple electrostatic effect. The electronic structure shows no states in the gap, suggesting that the ‘defects’ in the stable relaxed structure should be considered asstructural elements rather than defects in the conventional sense.