Application of tight-binding type electronic theory to lattice defect problems in transition metals
- 1 July 1983
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 13 (7) , 1407-1413
- https://doi.org/10.1088/0305-4608/13/7/011
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.Keywords
This publication has 16 references indexed in Scilit:
- Relaxation and force constant near A
1 ̄ 11) platinum stepped surfaceSurface Science, 1979 - Influence of Self‐Consistency on the Relaxation near a Vacancy or a Surface in Transition MetalsPhysica Status Solidi (b), 1976
- Vacancies in transition metalsJournal of Physics and Chemistry of Solids, 1976
- Electronic structure based on the local atomic environment for tight-binding bands. IIJournal of Physics C: Solid State Physics, 1975
- Relaxation near transition metal surfacesSurface Science, 1973
- Density of states from moments. Application to the impurity bandJournal of Physics C: Solid State Physics, 1973
- Electronic structure based on the local atomic environment for tight-binding bandsJournal of Physics C: Solid State Physics, 1972
- Moments developmentsJournal of Physics and Chemistry of Solids, 1971
- Moments developments and their application to the electronic charge distribution of d bandsJournal of Physics and Chemistry of Solids, 1970
- Modules élastiques des métaux de transitionJournal de Physique, 1970