1Department of Physics, Feroze Gandhi College, Raebareli (U.P.), 229001, India
2Department of Physics, Feroze Gandhi Institute of Technology, Raebareli (U.P.), 228001, India
Adv. Mater. Lett., 2015, 6 (4), pp 294-300
Publication Date (Web): Mar 21, 2015
Copyright © IAAM-VBRI Press
New material systems of intercalated compounds MTiS2 (M= Cr, Mn, Fe) have been systematically studied by ab-initio method. In order to investigate the effect of charge transfer from guest 3d transition metal atoms to host TiS2, the electronic and transport properties have been calculated using full potential linearized augmented plane wave (LAPW) + local orbitals (lo) scheme, in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) for the purpose of exchange correlation energy functional. From the energy bands and density of states it is observed that the 3d-states of M atoms contribute mainly to the conduction band, which results in increase in electrical and thermal conductivity of highly intercalated TiS2. The calculated electronic component γ which is derived from specific heats of intercalated TiS2 is quite high (2-50 mJ/mol K2) and increases substantially on intercalation. The 3d-states of transition metal M and Ti atoms which split due to the exchange interaction imparts magnetic properties to the MTiS2 systems. The calculated transport properties have been analysed on the basis of the density of states and correctly explain the origin of different magnetic ordered phases.
Ab initio calculations, chalcogenides, electronic structure, transport properties.