Overview
Computational materials science complements experimental work by providing atomic-level insight into electronic structure, bonding, and transport mechanisms. My computational research spans interconnect-relevant metals and oxides (electronic structure, Fermi surfaces, phonon spectra) as well as energy materials (thermoelectric and photovoltaic properties), resulting in numerous high-citation publications.
Electronic Structure Calculations
Using the Vienna Ab Initio Simulation Package (VASP) with projector augmented-wave (PAW) pseudopotentials and the generalized gradient approximation (GGA-PBE) or hybrid functionals (HSE06), I calculate band structures, density of states, and Fermi surfaces for materials of interest. For interconnect candidates like Ru, PtCoO₂, and CoSn, the Fermi surface topology is critical — it determines the anisotropy of electron velocities and mean free paths that ultimately control the resistivity size effect.
Wannier90 interpolation of DFT band structures enables dense Brillouin zone sampling for accurate Fermi surface visualization and transport coefficient calculations. This approach reveals the highly two-dimensional Fermi surface of delafossites and the flat-band features of kagome metals that make these materials interesting for directional interconnects.
Phonon and Thermal Properties
Phonon dispersion calculations using the finite displacement method (Phonopy interfaced with VASP) or density functional perturbation theory (DFPT in Quantum ESPRESSO) provide vibrational spectra, thermodynamic properties, and electron-phonon coupling estimates. These calculations inform the temperature-dependent component of resistivity and help validate experimental Fuchs-Sondheimer fits.
Transport Calculations
The BoltzTraP code, based on Boltzmann transport theory within the constant relaxation time approximation, calculates thermoelectric transport coefficients (Seebeck coefficient, electrical conductivity, thermal conductivity) from DFT band structures. This capability has been applied extensively to thermoelectric and photovoltaic materials, contributing to publications on perovskites, chalcogenides, and other energy materials with high citation impact.
Publications
Extensive publication record including high-citation DFT studies of energy and electronic materials.
Students Mentored
Trained undergraduate researchers in DFT methods at SUNY-Buffalo State.
Total Citations
Strong citation impact across computational materials science publications.
Software Ecosystem
My computational workflow integrates multiple codes: VASP for total energy and electronic structure, Quantum ESPRESSO for DFPT phonon calculations, Wannier90 for Wannier function interpolation, BoltzTraP for transport coefficients, Phonopy for phonon post-processing, VESTA for crystal structure visualization, and custom Python scripts (NumPy, Matplotlib, ASE) for data analysis and workflow automation.
Impact
The computational skills developed through this work serve a dual purpose: they provide theoretical insight that guides experimental design for the interconnect research, and they have independently generated a substantial body of publications in energy materials. The DFT training program at SUNY-Buffalo State has produced multiple student co-authored publications and continues to expand computational materials research capabilities at primarily undergraduate institutions.