Materials science is a highly interdisciplinary field. It is devoted to the understanding of the
relationship between (a) fundamental physical and chemical properties governing …

Basic experimental data are presented for a new class of high-temperature superconductors—
iron-based layered compounds of the types REOFeAs (RE= La, Ce, Nd, Pr, Sm,...), AFe 2 As …

We have performed an ab initio study of the surface energy and the work function for six
close-packed surfaces of 40 elemental metals by means of a Green's-function technique …

We present a database of 24× 24 surface segregation energies of single transition metal
impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals …

A recently developed dynamical mean-field theory, in the iterated perturbation theory
approximation, was used as a basis for the construction of afirst-principles' calculation …

The features and mechanism of Colossal Magnetoresistance, or CMR, in manganese oxides
as well as device physics are highlighted in this book, with a focus on tunneling MR for some …

An expression is derived for the total energy of a system of interacting atoms based on an
ansatz for the total electron density of the system as a superposition of atom densities taken …

This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …

We discuss methods for ab initio calculations of the parameters in the Anderson model. First,
we present a very simple method for calculating the appropriate combination of hop** …

Plots of the tight-binding (TB) orbitals recently derived by exact transformation of the
conventional set of linear muffin-tin orbitals (LMTO's) are presented for crystalline silicon …