Transport Properties And Electronic Structure Of Intercalated Compounds MTiS2 (M = Cr, Mn And Fe)

Yamini Sharma1*, Seema Shukla1, Shalini Dwivedi1, Ramesh Sharma

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

E-mail: sharma.yamini62@gmail.com

Abstract


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.

Keywords

Ab initio calculations, chalcogenides, electronic structure, transport properties.

Current Issue

Celebrating 10th Years of Diamond Open Access Publishing in Advanced Materials  


Cerebral Oxygenation Studies Through Near Infrared Spectroscopy: A Review


Analysis of Fine Sulfoaluminate Cement by Strength and Thermogravimetric Analysis


Characterization of the Interfacial Surface Energy for Composite Electrical Conduction Measurements using Two Full Range Percolation Threshold Models


Quantitative Detect of Fatigue of Membrane of Erythrocyte in Uniform Shear Field


Ecofriendly-developed Polyacrylic Acid-coated Magnetic Nanoparticles as Catalysts in Photo-fenton Processes


Evaluation of Drug Interactions with Medications Prescribed to Ambulatory Patients with Metabolic Syndrome in Urban Area


Fiber-reinforced Cementitious Composite: Sensitivity Analysis and Parameter Identification 


Evaluation of Drug Utilization Patterns Based on World Health Organization Drug use Indicators at Outpatients Clinics


Are Quantitatively Micro-machined Scaffolds Effective for Cell Technology?


Synthesis and Characterization of Gold Nanoparticles from Lobelia Nicotianifolia Leaf Extract and its Biological Activities


Advanced Oxidations of Tartrazine Azo-dye


Antifungal Activity of Salvia jordanii Against the Oral Thrush Caused by the Cosmopolitan Yeast Candida albicans among Elderly Diabetic Type 2 patients


Previous issues

Advanced Materials Congress Celebrating 10th Years of Establishment

Secure Management of Networked Batteries for Building Integrated Photovoltaics (BIPV) Systems  

The Cause of 100-year Low Carbonated Concrete of the Bridge 

Organic Montmorillonite Intercalated Nano-composites Prevent Post-Surgical Associated Infections

Morphology/tensile Performance Relationship for LLDPE/PP Double Gated Injected Blends

Preparation and Characterization of Nickel Ferrite Nanoparticles via Sol-gel Method

Nitrogen-doped Diamond Nanowire Gas Sensor for the Detection of Methane

Manufacture of Functional Open-cell Al Foams with Recycled Al Scraps using NaCl Ball Space Holder 

Vilsmeier-Haack Transformations under Non Classical Conditions

New Application of Highly Vesicular Basalt from Jabel Isbil Volcano (Dhamar-Rada'a Volcanic Field), Yemen

An Assessment of Tribological Characteristics under different Operating Condition

Functional Bi Coatings as A Perspective Material for Radiation Shields Production against Electron Radiation

Effects of Silica Modified NiFe2O4 on the Dielectric and Electrical Properties of NiFe2O4 filled Poly (methyl methacrylate) Composites

Upcoming Congress

Knowledge Experience at Sea TM