Elastic, structural, bonding, and defect properties of zinc-blende BN, AlN, GaN, InN and their alloys

Abstract

Simple tight-binding simulations, incorporating only the Herman–Skillman atomic term values, are shown to provide valuable information about the bonding, elastic and structural properties of zinc-blende group III-nitrides. Our calculated values of the elastic parameters (viz., bulk modulus, elastic stiffness constants, Kleinman's internal displacement parameter, Keating force constants, etc.) for BN, AlN, GaN, and InN are shown to exist well within the range of values derived from more sophisticated methods. Despite the crude approximations used, the tight-binding method has clearly provided the meaningful trends to the local distortions around isoelectronic impurities and has described reasonably well the bond length variations as a function of composition in ternary alloys.