Atomistic simulation of epitaxial interfaces and polytypes

In this paper we discuss howab initio local density electronic structure calculations can be used to investigate extended defects such as interfaces and polytypes. LMTO-supercell calculations have been performed to understand the nature of bonding in epitaxial metal/ceramic interfaces such as Ag/MgO(001) and Ti/MgO(001). Cohesive and electronic properties of hexagonal polytypes of diamond, with different stacking sequences, have been predicted for the first time and compared with the available experimental data. The relative stabilities of 4H, 6H and 8H diamond polytypes have been calculated using a generalized version of force theorem.