We have analyzed the unusual electronic structure of Sr 2 FeMoO 6 combining ab initio and
model Hamiltonian approaches. Our results indicate that there are strong enhancements of …

This is the first book to present both classical and quantum-chemical approaches to
computational methods, incorporating the many new developments in this field from the last …

We present a self-consistent electronic structure calculation method based on the exact
muffin-tin orbitals (EMTO) theory developed by OK Andersen, O. Jepsen and G. Krier [in: V …

The generalized stacking fault energy (γ surface) provides fundamental physics for
understanding the plastic deformation mechanisms. Using the ab initio exact muffin-tin …

We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-
order potentials are a real-space semiempirical scheme for the description of interatomic …

We report on the results of a systematic ab initio study of the magnetic structure of Fe rich fcc
FeNi binary alloys for Ni concentrations up to 50 at.%. Calculations are carried out within …

Using the ab initio exact muffin-tin orbitals method in combination with the coherent-potential
approximation, we have calculated the elastic parameters of ferromagnetic Fe 1− m Mg m …

We have analyzed by density functional theory calculations the structural and magnetic
properties of Fe-Co alloys doped by carbon. In analogy with the formation of martensite in …

Aluminum addition to ferritic stainless steels was found to effectively suppress the
deleterious 475° C embrittlement resulting from the phase decomposition in concentrated Fe …

Ab initio total energy calculations, based on the exact muffin-tin orbital (EMTO) theory, are
used to determine the elastic properties of Al 1− x Li x random alloys (x⩽ 0.20) in the face …