Portfolio item number 2
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portfolio
publications
Virtual synthesis of crystals using ab initio MD: Case study on LiFePO4
Published in AIP Conference Proceedings, 2017
Quantum well Structure of Double Perovskite Superlattice and Formation of Spin-polarized Two-dimensional Electron gas
Published in Physical Review B, 2018
Quantum-Mechanical Process of Carbonate Complex Formation and Large-scale Anisotropy in the Adsorption Energy of CO₂ on Anatase TiO₂(001) Surface
Published in Physical Review Materials, 2018
Facet Dependent Catalytic Activities of Anatase TiO₂ for CO₂ Adsorption and Conversion
Published in Applied Surface Science, 2020
Mechanistic Understanding of NO₂ Dissociation on a Rutile TiO₂(110) Surface: An Electronic Structure Study
Published in Journal of Physical Chemistry C, 2020
Fluorine Intercalated Graphene: Formation of a Two-dimensional Spin Lattice through Pseudoatomization
Published in Physical Review Materials, 2020
Density Functional Theory Studies of Si₂BN Nanosheets as Anode Materials for Magnesium Ion Batteries
Published in ACS Applied Nano Materials, 2020
Development of Short and Long-range Magnetic order in the Double Perovskite-based Frustrated Triangular Lattice Antiferromagnet Ba₂MnTeO₆
Published in Scientific Reports, 2021
Electronic Structure of Graphene/TiO₂ Interface: Design and Functional Perspectives
Published in Applied Surface Science, 2021
Graphdiyne-A promising Cathode Material for Aluminium dual ion Battery
Published in ACS Applied Energy Materials, 2021
Adsorption and Degradation Mechanism of 2,4,6-TNT on TiO₂ (110) surface
Published in Surface Science, 2021
High energy ion induced modification in TiO₂ nanorods: thermal spike driven crystallinity, morphology and electronic structure transformation
Published in Nanoscale Advances, 2022
Work Function of van der Waals Topological Semimetals: Experiment and Theory
Published in Applied Physics Letters, 2022
Design of Aluminium ion battery with Graphyne host: Lowest volume expansion, High stability, and Low diffusion barriers
Published in Nanoscale Advances, 2022
Spin contribution to the inverse Faraday effect of nonmagnetic metals
Published in Physical Review B, 2023
Transient Ellipsometry Measurements of the Specular Inverse Faraday Effect in Transition Metals
Published in Physical Review Materials, 2023
Si₂BN nanosheets as anchoring cathode material for realizing high capacity Al-ion battery
Published in Journal of Energy Storage, 2024
Hydrothermally Grown Halogen-Doped ZnO Nanorods for Photoelectrochemical Water Oxidation: Experimental and DFT Insights
Published in Journal of Physical Chemistry C, 2024
Stability-superconductivity map for compressed Na-intercalated graphite
Published in Physical Review B, 2024
Phonon-limited carrier transport in the Weyl semimetal TaAs
Published in arXiv, 2025
Defects Dynamics in Photo‐Excited CeO₂ and their Influence on CO₂ Photoreduction
Published in Advanced Functional Materials, 2025
Nonadiabatic and anharmonic effects in high-pressure H₃S and D₃S superconductors
Published in arXiv, 2025
Inverse Faraday effect in 3d, 4d, and 5d transition metals
Published in Physical Review B, 2025
Electrostatic Self-assembly Driven Heterojunction of CeO₂/g-C₃N₄ Nanosheets for Efficient Photocatalytic Hydrogen Evolution
Published in ACS Applied Materials & Interfaces, 2025
Phonon-limited carrier transport in the Weyl semimetal TaAs
Published in Physical Review B, 2025
Cubic BeB₂: A metastable p-type conductive material from first principles
Published in Physical Review B, 2025
Electron-phonon vertex correction effect in superconducting H₃S
Published in npj Computational Materials, 2025
talks
Design and Electronic Structure Analysis of Graphene/Anatase TiO₂ Interface
Published:
Presented comprehensive first-principles analysis of graphene/TiO₂ heterostructure interfaces, focusing on electronic properties and functional design principles.
Design and Electronic Structure Analysis of Graphene/Anatase TiO₂ Interface
Published:
Presented comprehensive first-principles analysis of graphene/TiO₂ heterostructure interfaces, focusing on electronic properties and functional design principles.
Formation of 2D spin lattice in fluorinated graphene
Published:
Best Oral Presentation Award Winner - Presented novel theoretical work on pseudoatomization and magnetic ordering in fluorine-intercalated graphene.
Theory of inverse Faraday effect for non-magnetic materials
Published:
Presented theoretical framework for understanding the inverse Faraday effect in nonmagnetic metals, including gauge-invariant formulation and separation of spin and orbital contributions.
Inverse Faraday effect for transition metals
Published:
Presented systematic first-principles investigation of the inverse Faraday effect across 3d, 4d, and 5d transition metals, revealing fundamental trends and electronic mechanisms.
Phonon-mediated superconductivity beyond the Migdal approximation
Published:
Presented groundbreaking work on implementing vertex corrections beyond the standard Migdal approximation for electron-phonon interactions in superconductors, with applications to high-Tc hydrides.
Stability-superconductivity map for compressed Na-intercalated graphite
Published:
Presented our comprehensive computational study mapping the relationship between structural stability and superconducting properties in compressed sodium-intercalated graphite. This work identifies optimal pressure-composition conditions for enhanced superconductivity.
teaching
Electronics Laboratory
Teaching Assistant, IIT Madras, Department of Physics, 2015
Designed, prepared, and taught Electronics laboratory exercises to 60 Engineering Physics students at the Indian Institute of Technology Madras.
Advanced Physics Laboratory
Teaching Assistant, IIT Madras, Department of Physics, 2016
Prepared and taught Advanced Physics laboratory exercises to 50 Engineering Physics students at the Indian Institute of Technology Madras.
Quantum ESPRESSO Hands-on Workshop
Teaching Assistant, SRMIST and IIT Madras, 2018
Teaching Assistant for hands-on exercises on Quantum ESPRESSO at the Evolution of Electronic Structure and Experimental Realization (EESTER) 2018 workshop, organized by SRMIST and IIT Madras.
School on Electron-Phonon Physics
Workshop Facilitator, University of Texas at Austin, 2024
Workshop Facilitator at the School on Electron-Phonon Physics, Many-Body Perturbation Theory, and Computational Workflows, held June 9-16, 2024 at the University of Texas at Austin.