Advanced Computing Center | Iran
Dr. Mohammad Hossein Sahafi is an accomplished researcher in Computational Materials Science, specializing in first-principles and ab initio studies focused on the electronic, structural, elastic, mechanical, thermoelectric, and thermophysical properties of materials. His research interests encompass Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), advanced ceramics, materials chemistry, condensed-matter physics, low-dimensional systems, 2D materials, and hydrogen/energy storage. He possesses strong expertise in computational quantum codes such as QUANTUM ESPRESSO, Materials Studio, DMol³, CASTEP, DFTB+, Gibbs2, BoltzTrap2, Phonopy, Phono3py, Thermo_Pw, and visualization tools like Vesta, Avogadro, and Crystal Maker. Dr. Sahafi has actively participated in professional workshops on advanced material simulations and scientific writing. His exceptional academic and research performance has been recognized through multiple best paper awards, distinguished research honors, and special recognitions in various national and international scientific conferences and festivals.
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Featured Publications
Bashir, A. I., Siddique, M., Sahafi, M. H., & Rafiq, Q. (2025). First-principles-computational quantum insights into the interplay between magnetism and superconductivity in heavy fermions PrGaxAs1−x. Journal of Magnetism and Magnetic Materials, 173574.
Bashir, A. I., Gillani, S. M., Azam, S., Sahafi, M. H., & Rahman, A. U. (2025). Quantum computational insights into electronic and optical properties of LnOIs for fundamental and technological applications. Optics & Laser Technology, 181, 111940.
Bashir, A. I., Sahafi, M. H., & Saeed, S. (2025). First-principles quantum insights into phonon dynamics and thermophysical potential of MgH₂ and MgH₂: Mo for enhanced thermoelectricity and hydrogen energy applications. Renewable Energy, 247, 123008.
Bashir, A. I., Sahafi, M. H., Irfan, M., Azam, S., & Muzaffar, E. (2025). Quantum computational insights into phonon dynamics, thermoelectric performance and interfacial thermal management of 2D Cu₃Se₂ selenides. Surfaces and Interfaces, 106892.
Cholaki, E., Arghavani Nia, B., & Sahafi, M. H. (2024). Investigation of thermoelectric, dynamical, electron and optical properties of C₃N monolayer using first principles calculations. Iranian Journal of Applied Physics, 14(1), 7–24.