The basis of self-consistent local density theory used in the fully relativistic Dirac-Slater
model is briefly reviewed. Moment-polarized extensions of theory are developed to treat …

The hyperfine fields and charge and spin densities around hydrogen impurity sites in iron,
cobalt, and nickel are calculated using the local-density formalism in an embedded cluster …

The generalization of Slater's magnetic transition state approach for the case of continuous
energy distribution of d-states in metals is suggested. The method developed allows the first …

Self-consistent embedded cluster models are developed to describe the electronic structure
of CoGa, and of isolated transition-metal impurities (Ti, V, Cr) in CoGa. First-principles local …

Magnetic moments of impurities in metals are calculated by the self-consistent cluster X α-
SW method with k-dependent boundary conditions. Densities of states and electronic sd …

Localized orbital models of electronic properties are described using an embedded cluster
scheme in the framework of Local Density Theory. Self-consistent procedures based upon …

The use of finite cluster models to represent the electronic structure of solids in the
framework of self-consistent local density theory is reviewed. The embedding problem is …

An approximate method is presented to calculate the orbital relaxation in photoelectron
spectra for systems with a continuous distribution of electron states. The results for Ni 3d …

A magnetic transition state model is developed for the description of magnetic interactions
and magnetic phase transitions in solids. The model is based on the one‐electron Xα …