Abstract
The applicability of the tight-binding (TB) type of electronic theory to lattice defect problems of transition metals has been investigated. For this purpose, three kinds of TB schemes, the second moment approximation (SMA), the fourth-order moment approximation (FMA) and the usual TB recursion method (TBRM), were considered. To represent the repulsive interaction between atomic sites i and j, the Born-Mayer potential was used and the parameters were chosen so as to reproduce the correct equilibrium lattice constant and the bulk modulus of the perfect crystal. It was shown that the FMA provides reliable results for the problems of lattice defects of transition metals.
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