The self-consistent tight-binding method: application to silicon and silicon carbide

摘要: The self-consistent tight-binding (SCTB) model proposed by Majewski and Vogl (1987) has been extended to be applicable for calculations of lattice defects in solids or disordered systems with both ionic covalent characters that cannot treated using other types theories. precise formulation electronic structure, total energy atomic forces the supercell technique presented. In order apply this method SiC, parameters functional forms have examined so as reproduce basic properties Si, SiC C. nature bonding phase stability Si analysed present SCTB method.