Research Experience

Experience:

September 2024-PRESENT

Department of Physics | First-Principles Origin of Superconductivity |

Employed Quantum ESPRESSO (v.7.2) to compute critical temperatures of superconductors and physical properties in novel materials.
Computed the influence of spin-orbit coupling and effect of pressure on phonon dispersions and superconductivity.
Used EPW code to perform Wannier-Fourier interpolation of superconducting properties to a finer grid, and probed the origin of superconductivity in novel materials.
Drafted multiple manuscripts detailing my findings over the duration of this experience.

November 2023 - August 2024

Department of Physics | Half-Metallic Ferromagnetic Perovskites |

Developed an understanding of Density Functional Theory (DFT)
Applied the plane wave DFT code VASP(6.1.0) to compute physical properties of a novel family of half-metals.
Analyzed and visualized the results and performed review of relevant literature in writing up the manuscript.
First authored a peer-reviewed publication which was published in Physica Scripta (ISSN: 1402-4896) .

Publications:

Peer-reviewed:

Noor, F., Mahmud, M.T. & Kabir, A. Ultra-incompressibility meets superconductivity: effects of pressure and spin–orbit coupling in hard Nb2CN (2026) Journal of Materials Science 61 (30) 22025–22045. DOI: 10.1007/s10853-026-13155-3

Noor, F., Kabir, A., & Mahmud, MD. T.Emergence of Superconductivity in Ordered NbCd3alloy and its Multifunctional Properties: A First-Principles Study 2025 Physica B: Condensed Matter 716 (2025) 417693. DOI: 10.1016/j.physb.2025.417693

Noor, F., Kabir, A., & Mahmud, MD. T. A First-principles Investigation of the Structural, Optoelectronic, Elastic and Thermal properties of the p-type Half-metallic Ferromagnetic Perovskites BaFeX3(X = Cl, Br, I) 2024 Phys. Scr. 99 125962. DOI: 10.1088/1402-4896/ad8f6f

Technical Projects:

January 2026 - February 2026

QE-Kit: A pre-/post-processing tool for Quantum ESPRESSO

Architected a modular Python CLI framework to automate end-to-end Density Functional Theory (DFT) workflows for Quantum ESPRESSO, streamlining the transition from structural discovery to publication.
Engineered an automated input-generation suite that leverages Spglib, ASE, and Seekpath to perform symmetry refinement and Brillouin zone sampling directly from raw .cif files.
Authored physics-based post-processing engines to automate the transfer of optimized lattice parameters into production-level inputs; engineered algorithms to derive isotropic optical constants (n,k,R,α) and synthesize large-scale PDOS datasets from orbital-resolved density-of-states results.
Implemented High-Throughput (HT) orchestration scripts to manage multi-stage pipelines (Relaxation → SCF → Phonon) with built-in convergence detection and automated kinetic energy cutoff optimization (Ecut)
Applied DevOps best practices, including modular design, Git version control, and automated dependency management via setuptools to ensure research reproducibility

My research leverages advanced first-principles calculations to predict and explore the properties of novel materials. Utilizing Density Functional Theory (DFT) frameworks via VASP, I model electronic, optical, thermodynamic, and elastic characteristics to understand material behavior under diverse conditions. Additionally, I use Quantum ESPRESSO to investigate electron-phonon coupling and decode the underlying mechanisms of novel superconductors. To streamline these complex pipelines, I integrate auxiliary tools including VESTA, VASPKIT, and Phonopy for robust structural and phononic analysis.

Research Softwares

VASP

Structural optimization
Electronic structure calculation
Optical Spectra Calculation
Phonon Dispersion
Transport Properties
Elastic Constants

Quantum ESPRESSO

Structural optimization
Electronic structure calculation
Optical Spectra Calculation
Phonon Dispersion
Superconducting Critical Temperature
Elastic Constants

Auxiliary Softwares Used in Research:

Codes interfacing with VASP/QE:

Materials Explorer: used it to obtain structural files for use in modification and subsequent calculations.
VESTA: structure modeling; obtained input files for DFT codes using this
vaspkit: pre-/post-processor for VASP; aiding with intermediate steps of calculations
qe-kit: pre-/post-processor for Quantum ESPRESSO; aiding with intermediate steps of calculations
PhonoPy: used it to extract phonon dispersions and phonon thermodynamics
BoltzTraP2: used it to interpolate electronic structure data to extract transport properties
ELATE: used it to visualize elastic anisotropy in materials
EPW: employed this to perform wannier-fourier interpolation prior to the solution of Eliashberg equations
thermo_pw: used it to extract elastic constants of materials via polynomial fitting of the stress-strain data; implemented at high pressures as well.

Data Visualization:

Python
Origin Pro
gnuplot

Google Sites

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