Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …

This contribution reviews an ab initio two-step procedure to determine exchange
interactions, spin-wave spectra, and thermodynamic properties of itinerant magnets. In the …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …

The massively parallelized full-potential linearized augmented plane-wave bulk and film
program FLEUR for first-principles calculations in the context of density functional theory …

We have calculated ab initio lattice parameters, formation energies, bulk moduli and
magnetic moments of Fe–Cr alloys. The results agree well with available experimental data …

Energies of arbitrary small-and large-angle noncollinear excited magnetic configurations are
computed using a highly accurate constrained density functional theory approach …

An ab initio-based magnetic-cluster-expansion treatment developed for body-and face-
centered cubic phases of iron and iron-chromium alloys is applied to modeling the α-γ and γ …

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 …

Experimental observations of the ultrafast (less than 50 fs) demagnetization of Ni have so far
defied theoretical explanations particularly since its spin-flip** time is much less than that …