Physics – Condensed Matter – Materials Science
Scientific paper
2005-08-29
Phys. Rev. B 72, 125117 (2005)
Physics
Condensed Matter
Materials Science
To appear in Phys. Rev. B
Scientific paper
10.1103/PhysRevB.72.125117
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is observed which is well described by our calculations. At large wave vectors, both theory and experiment exhibit characteristic low-energy electron-hole excitations of d character which correlate with the presence of d bands below and above the Fermi level. Our calculations, which have been carried out in the random-phase and adiabatic local-density approximations, are found to be in remarkable agreement with the measured dynamical structure factor of Sc and Cr at energies below the semicore onset energy (M-edge) of these materials.
Eguiluz Adolfo G.
Finkelstein Keely D.
Gurtubay I. G.
Ku Wei
Larson B. C.
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