Career Profile

I received my doctoral degree in 2024 from University of Oulu, Finland. Currently, I’m a Postdoctoral Researcher in the low-dimensional nanomaterials modeling group at University of Jyväskylä, Finland. My current research focuses on first-principles calculations applied to the properties of two-dimensional elemental metals and interfaces. I’m also interested in developing high-throughput computational workflows and materials informatics.

Scientific Codes and Datasets

Computational Raman database - A collection of calculated Raman spectra and other related properties of a large variety of semiconductors and insulators.
FCDimen - Python tools for analyzing the dimensionality of materials structure using force constants.
CoRaPy - Computational Raman Python tools

Selected Publications

  • High-throughput computation of Raman spectra from first principles
  • M. Bagheri, H.-P. Komsa
    Sci. Data 2023, 10, 80.
  • Identification of Material Dimensionality Based on Force Constant Analysis
  • M. Bagheri, E. Berger, H.-P. Komsa
    J. Phys. Chem. Lett. 2023, 14, 35, 7840–7847.
  • Screening 0D Materials for 2D Nanoelectronics Applications
  • M. Bagheri, H.-P. Komsa
    Adv. Electron. Mater. 2023, 9, 2200393.
  • Structure–spectrum relationship in the calculated Raman spectra of silicates
  • M. Bagheri, H.-P. Komsa
    J. Raman Spectrosc. 2024, 55 (10), 1113.

    Skills & Proficiency

    VASP

    Quantum Espresso

    MATLAB

    ASE and ASR

    Phonopy

    BandUP

    Pymatgen and Fireworks

    Python

    Bash

    Linux

    HTML & CSS

    Mongodb