Electronic structure of Cr x Ti1−x X2, X=S, Se solid solutions

Abstract: We synthesize Cr x Ti1−x Se2 (x =0–0.83) and Cr x Ti1−x S2 (x =0.3–0.4) systems and study the structure of these materials on mono- and polycrystalline samples. It appeared that an increase in chromium content leads to inversion of titanium diselenide intercalated with chromium to chromium diselenide intercalated with titanium. The XPS of core levels and valence bands of 1T-Cr x Ti1−x Se2 and Cr x Ti1−x S2 was also investigated and it was shown that in in-layer and inter-layer positions the atoms of chromium and titanium are characterized by a slightly differing oxidation state. Chromium LDOS model calculations were carried out and the results being in agreement with the experimental data show that the Cr 3d density of electronic states of chromium in Ti-positions in the host lattice displays half-metallic properties, while the Cr 3d density of electronic states of intercalated chromium is far from being half-metallic. [ABSTRACT FROM AUTHOR]