Karthick Loganathan

Computational Materials Researcher

Projects

Investigated the enhancement of UV degradation resistance in polymer substrates using TiO₂ thin films followed by surface imprinting. TiO₂ was first deposited on flexible polymers, and imprinting was applied post-deposition to modify surface morphology and potentially enhance optical performance. Characterization was done using UV-Vis spectroscopy, XRD, and AFM.

ICONN 2025 under Dr. P. Malar

Investigated spin transfer torque phenomena in magnetic tunnel junctions (MTJs) with a focus on enhancing torque efficiency using Heusler alloys. The study involves computational modeling of quantum transport using Non-Equilibrium Green's Function (NEGF) methods and tight-binding Hamiltonians derived from first- principles data. The project analysed Spin Transfer Torque which increases the efficiency of the spintronic devices and hence aiding in minimising energy consumption.

MAVENs Lab, Dr. Banerjee

This research aims to calculate first-principles of a Quaternary Heusler alloy using density functional theory calculations to analyze the effects of atomic substitution on the structural stability, electronic band structure, and magnetic properties of quaternary Heusler alloys. The study focuses on tuning spin polarization and magnetic moments by varying the elemental composition to optimize these materials for spintronic applications such as magnetic tunnel junctions and spin transfer torque devices. Advanced computational methods such as SPR-KKR and Quantum Espresso are employed to predict material behavior and guide experimental efforts toward developing high-performance spintronic materials.

I use a machine learning model (Graph neural networks) to predict the electronic bandgaps of materials based on either their chemical composition or crystal structure. By extracting features such as atomic properties or converting structures into graphs, this model can efficiently estimate bandgaps.

Skills & Tools

Python

Used for data analysis and ML model development.

DFT (QE + SPR-KKR)

Electronic structure calculations for Heusler alloys.

Machine Learning (Graph neural networks)

Bandgap prediction from DFT-derived data.

NEGF Simulation (Kwant)

Simulating spin-transfer torque in magnetic tunnel junctions.