A5062014455- Magnetic and transport properties of perovskites and related materials
- ZnO doping and properties
- Multiferroics and related materials
- Advanced Condensed Matter Physics
- Physics of Superconductivity and Magnetism
- Ferroelectric and Piezoelectric Materials
- Diamond and Carbon-based Materials Research
- Electronic and Structural Properties of Oxides
- Gas Sensing Nanomaterials and Sensors
- Metal and Thin Film Mechanics
- Ga2O3 and related materials
- Luminescence Properties of Advanced Materials
- Copper-based nanomaterials and applications
- Perovskite Materials and Applications
- Advanced materials and composites
- Magnetic properties of thin films
- Quantum Dots Synthesis And Properties
- Iron-based superconductors research
- Semiconductor materials and devices
- Chalcogenide Semiconductor Thin Films
- Transition Metal Oxide Nanomaterials
- 2D Materials and Applications
- High-pressure geophysics and materials
- Microwave Dielectric Ceramics Synthesis
- Acoustic Wave Resonator Technologies
Indian Institute of Technology Madras
2016-2025
Technology Centre Prague
2010-2021
First Quantum Minerals (Canada)
2021
International Advanced Research Centre for Powder Metallurgy and New Materials
2018
Material (Belgium)
2017
Leipzig University
2013
Boise State University
2013
Indian Institute of Technology Indore
2013
Wayne State University
2012
Defence Metallurgical Research Laboratory
2011
The hydrophobic interaction between two apolar (Lennard–Jones) spheres dissolved in a model of liquid water (ST 2 water) is simulated using the force-bias Monte Carlo technique recently devised by authors. Importance sampling techniques are and used to give relatively accurate determination potential mean force as function their separation. This shows that there stable configurations for spheres. In one configuration each member pair sits its own cage with molecule fitting them. There free...
Oxide electronic materials provide a plethora of possible applications and offer ample opportunity for scientists to probe into some the exciting intriguing phenomena exhibited by oxide systems interfaces. In addition already diverse spectrum properties, nanoscale form oxides provides new dimension hitherto unknown due increased surface-to-volume ratio.
We demonstrate a tunable bandgap from 2.32 eV to 2.09 in phase-pure BiFeO3 by controlling the particle size 65 nm 5 nm. Defect states due oxygen and microstrain show strong dependence on have significant effect shape of absorbance curves. Oxygen-defect induced undercoordinated surface nanoparticles are demonstrated via HRTEM XPS studies. Microstrain lattice leads reduction rhombohedral distortion for sizes below 30 The decrease band gap with decreasing is attributed competing effects...
An optimized version of the force bias scheme is presented for Monte Carlo simulation water in which random walk individual molecule biased direction and torque acting on molecule. A new criterion developed to judge efficiency sampling configuration space by studying translational rotational diffusion molecules during walk. The method compared with uniform using ST2 as an example, molecular dynamics. Similarities differences between dynamics are discussed respect pair correlations energy...
ZnO is a unique material that offers about dozen different application possibilities. In spite of the fact lattice amenable to metal ion doping (3d and 4f), physics in not completely understood. This paper presents review previous research works on also highlights results our activities ZnO. The pertains work Al Mg for conductivity band gap tuning followed by report transition (TM) doped transport optical studies TM ZnO, nanostructured growth (ZnO polycrystalline thin films) methods...
The structure of ST2 water around a pair spherical nonpolar (Lennard-Jones) particles, A1–A2, is studied as function separation, r, using force-bias Monte Carlo technique with importance sampling. change in the (or equivalently hydrophobic hydration) correlated potential mean force, WAA (r), determined previous study. It found that second minimum (r) corresponds to molecule lying between two apolar particles. always maintains ’’linear hydrogen bond’’ network and more ordered neighborhood...
A molecular dynamic simulation of the surface structure a liquid film at two temperatures (89 and 84°K) interacting with Lennard-Jones (6,12) potential is reported. The density profiles normal to show no significant structure. tension was calculated as 12.2±0.43 dyn/cm compared experimental value 13.45 84°K.
We have synthesized a range of transition-metal-doped BiFeO(3) thin films on conducting silicon substrates using spin-coating technique from metal-organic precursor solutions. Bismuth, iron and transition-metal-organic solutions were mixed in the appropriate ratios to produce 3% samples. X-ray diffraction studies show that samples annealed nitrogen atmosphere crystallize rhombohedrally distorted structure with no evidence for any ferromagnetic secondary phase formation. find disappearance...
Asymmetric supercapacitors (ASCs) with aqueous electrolyte medium have recently become the focus of increasing research. For high performance ASCs, selection cathode materials play a crucial role, and core-shell nanostructures are found to be good choice. We successfully synthesized, ZnO@MnO2 nanofibers (NFs) by modification high-aspect-ratio-electrospun ZnO NFs hydrothermally MnO2 nanoflakes. High conductivity exceptionally pseudocapacitive nature nanoflakes coating delivered specific...
In this paper, we report on the optical and electrical transport studies of TM ion (Ni, Ti, V, Fe, Cr, Mn, Co) doped ZnO polycrystalline samples. Diffuse reflectance spectroscopy showed existence absorption bands which were attributed to $d\text{\ensuremath{-}}d$ transitions respective dopants. Electrical resistivity was found decrease in case Ti-, V-, Fe-, Ni-doped bulk samples as compared undoped. We explain above behavior basis impurity $d$-band splitting model. It is observed that with...
The ferrimagnetic spinel oxide ${\text{Zn}}_{x}{\text{Fe}}_{3\ensuremath{-}x}{\text{O}}_{4}$ combines high Curie temperature and spin polarization with tunable electrical magnetic properties, making it a promising functional material for spintronic devices. We have grown epitaxial thin films $(0\ensuremath{\le}x\ensuremath{\le}0.9)$ on MgO(001) substrates excellent structural properties both in pure Ar atmosphere an $\text{Ar}/{\text{O}}_{2}$ mixture by laser molecular beam epitaxy...
We report on the electronic energy-level diagram of polycrystalline ${\text{BiFeO}}_{3}$ using elemental, optical, and current-density-electric field $(J\text{\ensuremath{-}}E)$ characteristics. The composition, valence-band structure ceramics were studied x-ray photoelectron spectroscopy. diffuse reflectance spectrum a mixture ${\text{BaSO}}_{4}$, used as standard, was recorded to test Kubelka-Munk model. From graph function versus wavelength, two charge-transfer bands doubly degenerated...
We present new results of computer simulations the time evolution a model binary alloy following quenching. Our system is square lattice sites which are occupied by one two species atoms, say $A$ and $B$. There nearest-neighbor interaction favoring segregation into an $A$-rich $B$-rich phase at low temperatures, $T<{T}_{c}$. Starting with random configuration (corresponding to "infinite" temperature) 50 or 20% concentration atoms quenched temperature $T=0.59{T}_{c}$ we observe (using...
The structure of the interface an argon-like fluid in equilibrium with its own vapour at 110 K is studied using Monte Carlo method. two components P N(z) and T(z) (normal tangential) pressure tensor P(r) for planar are determined simulation. normal component a constant along direction perpendicular to surface (the z-direction) equal hydrostatic pressure. tangential varies across surface. tension γ, z s determined. location compared Gibbs equimolar dividing surface, results used determine...
Gas liquid equilibrium in finite systems is studied by computer simulation using molecular dynamics and Monte Carlo techniques. In overexpanded liquids, cavitation observed. At some point the expansion system undergoes a transition from with cavities to droplet vapor. This observed pV diagram of system. A method devised for counting number atoms cluster thereby determining distribution function. The interface microcluster compared that planar sheet. two are found be very similar density...
We report on the structural, thermal, and magnetic properties of polycrystalline BiFeO3 synthesized by sol-gel route. Powder x-ray diffraction data sample was refined with rhombohedral structure space group R3c. Magnetization coercive field measurements showed weak ferromagnetic nature below 10 K. also investigated low temperature magnetocaloric effect in ceramics. The anomalies observed entropy change ceramics were close to that phase transitions. combined relative errors are found vary...
A comparative study on structural, optical and magnetic properties of orthorhombic perovskite-like isostructural compounds HoCrO3 YCrO3 was carried out, wherein Ho3+ is a ion Y3+ non-magnetic. We found almost identical structural parameters for both compounds, however significant difference observed in low wavenumber Raman active phonon modes. The effect local field transitions Cr studied by diffused reflectance spectroscopy. In order to understand the due ordering Cr3+ ACrO3 (A=Ho, Y), dc...
In the ongoing pursuit toward a high-performance lithium-ion battery (LIB), an understanding of solid electrolyte interface (SEI) layer is important to enhance performance and lifetime LIB. Despite many years dedicated research on study SEI layer, well-known mosaic model has not yet been fully established experimentally. Herein, we report comprehensive experimental evidence formation growth process structure by using specially designed cell. Sequential in situ ex characterizations provide...