First-Principles Modeling of 2D Materials & van der Waals Heterostructures
Using first-principles modeling to investigate the electronic, vibrational, and optical properties of 2D materials like graphene and TMDs. This work explores their heterostructures for next-generation electronic and optoelectronic applications.
Computational Design of Optical and Ferroelectric Materials
My work focuses on investigating nonlinear optical materials, ferroelectrics, and their properties using computational analysis. This includes predicting the response of 2D materials and understanding polarization in novel ferroelectrics like AlScN.
Predictive Modeling of Phase Transitions in Functional Materials
This research uses high-throughput first- and second-principles calculations to predict the finite-T properties of alloys and composites. The goal is to discover and optimize materials for applications like shape-memory alloys and phase-change memory.
Coupled Excitations in Nanoparticle Chains: Plasmons and Magnons
This theoretical work explores collective excitations in 1D nanoparticle chains. My research developed models for plasmonic and spin waves, investigating effects like Faraday rotation and one-way propagation for potential waveguiding applications.
Computational Method and Software Development
To enable cutting-edge materials research, I develop robust computational tools. This includes creating the "DFTCONTROL" Python package for automating simulations and contributing to the renowned first-principles code ABINIT for NLO property analysis.