Electronic structure calculation of Mg, Si, P, S, and Cl impurities in aluminium

Abstract

A fully self-consistent calculation using the multiple scattering X, method is used to study the electronic structure, the relation between charge transfer and electronegativity, the bonding characteristics, and the alloying of Mg with Al. The present investigation indicates that the charge transfer from the host A1 atoms to the central impurity atom increases with the increase of electronegativity of impurity atoms. It is found that the bonding is metallic for AlLMg and for the othcr impurities considered it gradually becomes ionic. The alloying of Mg with A1 is more favourable than with other impurities. The results are compared with the available experimental and theoretical data.

Effect of Local Lattice Relaxation on the Electronic Structure of Substitutional Donors in Silicon

“…Electronegativities being same for both Se and Te the amount of charge transfer is much different. This seems to suggest that electronegativity is not the only factor determining the amount of charge transfer between the host atoms and the impurity atoms [21]. The bonding characteristics of the impurities with the host Si atoms can be inferred from the total charge residing within the central impurity and the first neighbour Si atoms.…”

“…It is a more realistic method of dealing with the spatially localized deep level problems [13]. Many authors have extensively used this method to investigate the electronic structure of impurities in semiconductors [16 to 19] and in metals [20,21]. Very recently the authors have reported [22] the results of their study on the electronic structure of chalcogen (S, Se and Te) impurities in Si using the above method, but without taking into account the effect due to local lattice relaxation.…”