Datensatz

Zusammenfassung

The density functional generalized-gradient approximation with the
local Coulomb interaction U and the direct method have been applied to
study the electronic structure and the phonon spectrum of Fe alpha bcc
phase. The electronic structure, the equilibrium lattice constant, as
well as phonon frequencies and phonon density of states are found to
depend primarily on the interaction between the electrons of equal spin
U-J, where J is Hund's exchange element. We have found that the results
of the present ab initio calculations reproduce quite well the phonon
density of states obtained from inelastic neutron scattering for U
similar or equal to 1.0 eV and J similar or equal to 0.5 eV, suggesting
a considerable screening of local Coulomb interactions in iron.