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By Irkhin V.Yu., Irkhin Yu.P.

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EXPERIMENTAL INVESTIGATIONS OF BAND STRUCTURE: SPECTRAL DATA49 structure. They may be divided in emission and absorption spectroscopy methods. The first ones enable one to obtain data on the filled part of the band (below EF ), and the second on the empty part (above EF ). Both the optical and X-ray regions may be investigated. Let us list main spectral methods and corresponding notations [40]: PES Photoelectron (Photoemission) Spectroscopy XPS X-ray Photoelectron Spectroscopy UPS Ultraviolet Photoelectron Spectroscopy IPES Inverse Photoemission Spectroscopy AES Auger Electron Spectroscopy BIS Bremsstrahlung Isochromat Spectroscopy EELS Electron Energy Loss Spectroscopy MXD Magnetic X-ray Dichroism MXS Magnetic X-ray Scattering SEC Secondary Electron Spectroscopy XAS X-ray Absorption Spectroscopy XANES X-ray Absorption Near Edge Spectroscopy EXAFS Extended X-ray Absorption Fine Structure When the spectroscopies are performed angle-resolved and spin-polarized, acronyms AR and SP are added.

63) where Vext is the external potential of lattice ions, T is the kinetic energy of non-interacting electrons with the density ρ, the functional Exc corresponds to 40 CHAPTER 2. BAND THEORY exchange and correlation contributions. The DF appoach may be generalized to consider spin-polarized systems. 65) Thus the many-electron problem is reduced to the one-particle one with the local exchange-correlation potential. However, it should be stressed that the DF approach guarantees the correct value of the ground state energy only and describes exactly the distribution of charge and spin densities and related physical quantitities.

The s-d hybridization is important near the band bottom and is most strong for hcp metals. Peaks near EF , which correspond to the empty d-band, are followed by a structureless plateau and at 7-10eV by a step, which is interpreted as the van Hove singularity. The peaks (d-band tails) at EF are observed even in Cu and Ag. Two peaks are observed for Sc, Ti,V and Zr, and one peak in other metals, which is in agreement with band calculations. Strong asymmetry of the peak is observed in molybdenum in agreement with theoretical predictions.

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