Transport Properties And Electronic Structure Of Intercalated Compounds MTiS2 (M = Cr, Mn And Fe)
Yamini Sharma1*, Seema Shukla1, Shalini Dwivedi1, Ramesh Sharma2
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
DOI: 10.5185/amlett.2015.5608
Publication Date (Web): Mar 21, 2015
Copyright © 2019 VBRI Press
E-mail: sharma.yamini62@gmail.com
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.
Cloud Medicine set to Revolutionize Doorstep Personalized Healthcare
Various surfactants for 0 – 3 dimensional nanocarbons: Separation, exfoliation and solubilization
Polypyrrole based biofunctional composite layer for bioelectrocatalytic device system
Innovative Graphene-PDMS sensors for aerospace applications
Effect of hot drawing process and carbonization temperature in electrochemical behavior of electrospun carbon nanofibers
Chemical Reactivity and Electronical Properties of Graphene and Reduced Graphene Oxide on Different Substrates
Laser Raman micro-spectroscopy as an effective non-destructive method of detection and identification of various sp2 carbon modifications in industry and in nature
Electrochemical promotion of ammonia synthesis with proton-conducting solid oxide fuel cells
Biomimetic surfaces with hierarchical structure using microsized texture and nanosized Cu particles for superhydrophobicity
Enhancement the properties of high and low-density polyethylene membranes by radiation grafting process
Synthesis of 9-Aminoacridine and its Application as an Anode Material for Aqueous Rechargeable Lithium–ion Batteries
Facile synthesis of novel tough and highly flexible biodegradable membranes for water microfiltration
Investigating the possibility of using acetic acid in place of HF in chromium-benzenedicarboxylates (MIL-53 and MIL-101) synthesis applicable for CO2 adsorption
Smart Healthcare pulls up Clouds for Virtual Medicine
Selecting the correct electromagnetic inspection technology
Influence of railway-track grinding on the track material condition and tribological behaviour
Micromechanical Fatigue Modelling of the Size Effect in Micro-Scale 316L Stainless Steel Specimens
Functionalization of Graphene and Reduced Graphene Oxide in Different Matrices
Effect of parasitic polytypes on ballistic electron transport in chemical vapor deposition grown 6H-SiC epitaxial layers
Photomemristive heterostructures based on two-dimensional crystals
Architecture - behaviour - properties relationship in Star-shaped MPA-PMMA and MPA-PS hyper-branched copolymers
Graphene and doped graphene: A comparative DFT study
Ag2CO3 / Magnetic reduced graphene oxide nanocomposite as advanced visible light photocatalytic hybrid materials for efficient degradation of azo dye
Optimization of acid hydrolysis process for the preparation cellulose nanofibrils
Alginate/k-carrageenan and alginate/gelatin composite hydrogel beads for controlled drug release of curcumin
Study of microstructure and mechanical properties of friction stir welded ferrite-martensite DP700 steel
Copyright ©2010-2019 VBRI Press
Full Article