Electronic structure of impurity (oxygen)–stacking-fault complex in nickel

Based on related experiments, in this paper a model is presented to study the electronic structure of an impurity--stacking-fault complex. Using the tight-binding Hamiltonian and recursion method, we have calculated the electronic structure of systems containing an impurity--stacking-fault complex. Based on the calculation of the structural energy, the relation between impurity and stacking-fault energy was given. It found that impurity oxygen increased the stacking-fault energy of the Ni system, whereas impurity Fe decreased it markedly, which has been proved by our electron-microscope experiments. Calculations of the partial-wave integral local density of states for atoms give information on the local charge transfer and hybridized orbital.