Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compounds

The ground-state structures of Ti dichalcogenides are optimized from first principles using the full-potential linearized augmented-plane-wave method. The electronic structure and magnetization in several M1/3TiSe2 and M1/3TiTe2 (M = Cr, Mn, Fe) systems are studied in the supercell approach. Calculated exchange splitting of Cr2p3/2 core level in Cr1/3TiSe2 agrees well with that observed by X-ray photoelectron spectroscopy; calculated local magnetic moments are consistent with the magnetic susceptibility data. An evidence is given in favour of localized polaron-type states being created in MxTiSe2 systems, that accounts for an observed correlation between structure distortion, magnetic moments, and electrical conductivity data.