293 research outputs found
An ab initio study of 3s core-level x-ray photoemission spectra in transition metals
We calculate the - and -core-level x-ray photoemission spectroscopy
(XPS) spectra in the ferromagnetic and nonmagnetic transition metals by
developing an \emph{ab initio} method. We obtain the spectra exhibiting the
characteristic shapes as a function of binding energy in good agreement with
experimental observations. The spectral shapes are strikingly different between
the majority spin channel and the minority spin channel for ferromagnetic
metals Ni, Co, and Fe, that is, large intensities appear in the higher binding
energy side of the main peak (satellite) in the majority spin channel. Such
satellite or shoulder intensities are also obtained for nonmagnetic metals V
and Ru. These behaviors are elucidated in terms of the change of the
one-electron states induced by the core-hole potential.Comment: 11 pages, 12 figures, to appear in Phys. Rev.
Theory of resonant inelastic x-ray scattering at the K edge in LaCuO - Multiple scattering effects -
We develop a theory of resonant inelastic x-ray scattering (RIXS) at the
edge in LaCuO on the basis of the Keldysh Green's function formalism.
In our previous analysis (Phys. Rev. B 71, 035110 (2005)), the scattering by
the core-hole potential was treated within the Born approximation, and a
crude-model density of states was used for the band. We improve the
analysis by taking account of the multiple scattering in Cu3d-O bands and
by using a realistic DOS obtained from a band calculation. The multiple
scattering effect is evaluated with the use of the time representation
developed by Nozi\`eres and De Dominicis. It is found that the multiple
scattering effect makes the -edge peak in the absorption coefficient shift
to the lower energy region as a function of photon energy, that is, the photon
energy required to excite the electron to the -edge peak reduces. It is
also found that the multiple-scattering effect does not change the two-peak
structure in the RIXS spectra but modifies slightly the shape as a function of
energy loss. These findings suggests that the multiple scattering effect could
mainly be included into a renormalization of the core-level energy and partly
justify the Born approximation, leading to a future application to the RIXS in
three-dimensional systems.Comment: revised version with extended discussion, 24 pages, 12 figures,
accepted for PR
4p states and X-Ray Spectroscopy
The 4p states in transition metals and their compounds usually play minor
roles on their physical quantities. Recent development of resonant x-ray
scattering (RXS) at the K-edge of transition metals, however, casts light on
the 4p states, because the signals on orbital and magnetic superlattice spots
are brought about by the modulation in the 4p states. The 4p states are
extending in solids and thereby sensitive to electronic states at neighboring
sites. This characteristic determines the mechanism of RXS that the intensity
on the orbital superlattice spots are mainly generated by the lattice
distortion and those on magnetic superlattice spots by the coupling of the 4p
states with the orbital polarization in the 3d states at neighboring sites.
Taking up typical examples for orbital and magnetic RXS, we demonstrate these
mechanisms on the basis of the band structure calculation. Finally, we study
the MCD spectra at the K-edge, demonstrating that the same mechanism as the
magnetic RXS is working.Comment: 9 pages, 9 figures, submitted to Physica Scripta (comment
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