A5006863644- Advancements in Battery Materials
- Organic and Molecular Conductors Research
- Physics of Superconductivity and Magnetism
- Graphene research and applications
- Semiconductor materials and devices
- Magnetism in coordination complexes
- Advanced Battery Technologies Research
- Theoretical and Computational Physics
- Thermal properties of materials
- Advanced Battery Materials and Technologies
- Advanced Topics in Algebra
- High-pressure geophysics and materials
- Perovskite Materials and Applications
- Magneto-Optical Properties and Applications
- Extraction and Separation Processes
- Nonlinear Waves and Solitons
- Semiconductor Quantum Structures and Devices
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Electrostatics and Colloid Interactions
- Electrochemical Analysis and Applications
- Methane Hydrates and Related Phenomena
- Electron and X-Ray Spectroscopy Techniques
- Surface and Thin Film Phenomena
- Quantum and electron transport phenomena
Savitribai Phule Pune University
2019
Indian Institute of Science Education and Research Pune
2019
Indian Institute of Science Education and Research Berhampur
2019
Indian Institute of Science Education and Research Mohali
2019
Indian Institute of Science Education and Research Kolkata
2019
Indian Institute of Science Education and Research, Bhopal
2019
Indian Institute of Science Education and Research, Tirupati
2019
Indian Institute of Science Bangalore
2014-2017
Mississippi State University
2005-2007
Graphene with large surface area and robust structure has been proposed as a high storage capacity anode material for Li ion batteries. While the inertness of pristine graphene leads to better kinetics, poor adsorption clustering, significantly affecting performance battery. Here, we show role defects doping in achieving enhanced without compromising on diffusivity Li. Using first principles density functional theory (DFT) calculations, carry out comprehensive study diffusion kinetics over...
We present a numerical study of the Hubbard-Holstein model in one dimension at half filling, including finite-frequency quantum phonons. At effects electron-phonon and electron-electron interactions compete with Holstein phonon coupling acting as an effective negative Hubbard on-site interaction U that promotes electron pairs Peierls charge-density wave state. Most previous work on this has assumed only or Mott phases are possible filling. However, there been speculation third metallic phase...
The Hubbard-Holstein model is one of the simplest to incorporate both electron-electron and electron-phonon interactions. In dimension at half filling Holstein coupling promotes onsite pairs electrons a Peierls charge density wave while Hubbard Coulomb repulsion U antiferromagnetic correlations Mott insulating state. Recent numerical studies have found possible third intermediate phase between states. From direct calculations spin susceptibilities, we show that (i) As increased, first gap...
Uniformly doped monolayered BC<sub>2</sub>sheets show the highest ever reported specific capacity of 1667 mA h g<sup>−1</sup>for B graphene sheets.
It is known that within the interacting electron model Hamiltonian for one-dimensional $\frac{1}{4}$-filled band, singlet ground state a Wigner crystal only if nearest-neighbor electron-electron repulsion larger than critical value. We show this Coulomb interaction different each spin subspace, with value decreasing increasing spin. As consequence, lowering of temperature, there can occur transition from charge-ordered to spin-Peierls bond-charge-density wave charge occupancies crystal. This...
Pt-water interfaces have been of immense interest in the field energy storage and conversion. Studying this interface using both experimental theoretical tools is challenging. On front, typically one uses classical molecular dynamics (MD) simulations to handle large system sizes or time scales while for a more accurate quantum mechanical description Born Oppenheimer MD (BOMD) used. The latter limited smaller time-scales. In study quantum-mechanics-molecular-mechanics (QMMM), we performed...
Li ion batteries (LIB) are most promising energy storage devices for today’s technologies due to their size, portability, and superior performance. In the search of an anode material having specific capacity far beyond that existing commercially used graphite (372 mAh g −1 ), graphene emerges as a strong candidate materials in battery its high surface area, electrical conductivity, robust mechanical integrity about 540 . The success depends strongly on diffusion kinetics Li, through across...