Electronic Structure of CoxTiSe2 and CrxTiSe2

The results of investigations of intercalated compounds CrxTiSe2 and CoxTiSe2 by x-ray photoelectron spectroscopy and x-ray emission spectroscopy are presented. The data obtained are compared with theoretical results of spin-polarized band-structure calculations. A good agreement between theoretical and experimental data for the electronic structure of the investigated materials has been observed. The interplay between the M 3d−Ti3d hybridization (M=Cr, Co) and the magnetic moment at the M site is discussed. A 0.9-eV large splitting of the core Cr2p3/2 level was observed, which reveals a strong exchange magnetic interaction of 3d−2p electrons of Cr. In the case of a strong localization of the Cr 3d electrons (for x<0.25), the broadening of the Cr L spectra into the region of the states above the nominal Fermi level was observed and attributed to x-ray reemission. The measured kinetic properties are in good accordance with spectral investigations and band calculation results. © 2001 The American Physical Society.This work was supported by the Russian Science Foundation for Fundamental Research (Projects No. 99-03-32503 and No. 00-15-96575), a NATO Linkage Grant (No. HTECH.LG 971222), and a DFG-RFFI Project. Financial support from the Deutsche Forschungsgemeinschaft is greatly acknowledged