Electronic structure of light-impurity--vacancy complex cluster in iron

The electronic structure of a boron-iron alloy was investigated theoretically by the self-consistent-field Xα scattered-wave method. A model cluster containing the light-impurity--vacancy complex B-V-B was presented for consideration of the effect of size, the character of the chemical bond, and other related experimental facts. Energy levels, density of states, partial-wave local density of states, transition states, and one-electron properties such as charge distribution and the Hellmann-Feynman force have been obtained. Based on the calculation, the concept of the ''efficient neighbor'' as a result of local structure was introduced. The calculation shows that the B-V-B model reflects the effect of the light impurity boron in the B-Fe alloy system, explains the mechanism of the B-V-B complex in the host, and indicates that the effect of the B-V-B complex is very localized