Physical review. B, Condensed matter · 1989 · 4.1K citations · 11 references
Natural SciencesChemistryMaterials SciencePhysical ChemistrySolid State PhysicsSolid-state ChemistryAb Initio MethodsAtomistic ModelingCompound SemiconductorsDefect ModelingDensity Functional TheoryInteratomic PotentialsAnalytic Interatomic PotentialsChemical Potential In Multicomponent SystemsDefect CalculationsInteratomic Potential ModelsMany-body Force FieldsPotential FittingSilicon CarbideSilicon Carbide (Sic) Materials
A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
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New empirical model for the structural properties of silicon
J. Tersoff · Physical Review Letters · 1986 · 1.4K citations