Solid-State Physics & HPC

Advanced Smart Materials Research

Bridging theoretical computation and empirical synthesis. ASMRL accelerates the discovery of next-generation optoelectronics, energy storage, and superconducting systems through rigorous ab initio modeling and high-temperature fabrication.

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Loop

Quantum Mech.

Theoretical foundation & wavefunctions

DFT Modeling

HPC structural phase simulations

Synthesis

1750°C Furnace & physical fabrication

Iterative Discovery Pipeline

Lab Momentum & Updates

April 2026

Scientific Reports Acceptance

ASMRL research on integrated DFT+U device simulation of iron-doped CsGeCl3 for flexible solar absorbers accepted for publication.

April 2026

HPC Cluster Expansion

Laboratory infrastructure expands with the acquisition of new high-performance computing nodes, officially funded by the RSGI 2025 grant.

November 2025

Thesis Defense Success

Successful B.Sc. defense investigating the structural and optical properties of pristine and doped perovskite systems in DFT. Device simulation has been conducted uding SCAPS-1D

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Core Focus Areas

Targeted Material Discovery

Photovoltaics & Energy Storage

Computational design and physical synthesis of highly stable, cost-effective novel solar absorbers (perovskite structures). Parallel development of high-capacity solid-state hydrogen storage networks.

Thermodynamics & Superconductivity

Investigating structural phase transitions for magnetocaloric refrigeration to enable eco-friendly cooling. Ab initio structural modeling of complex lattices to develop high-temperature superconductors.

Optoelectronic Semiconductors

Rigorous electronic structure calculations and characterization of ultra-wide-bandgap materials (e.g., Ga2O3) for high-power electronics, alongside fundamental III-V optoelectronic materials (e.g., GaAs).

Technical Baseline

Closed-Loop Laboratory Resources

Theoretical Computation

  • Architecture: Custom HPC clusters driven by AMD Ryzen Threadripper processors (7000/9000 Series) with 1TB+ combined RAM.
  • GPU Acceleration: Enterprise-grade NVIDIA RTX 6000 Pro and RTX 4090 arrays dedicated to parallelized tensor operations.
  • Methodology: Density Functional Theory (DFT) and AI/ML-driven quantum material simulations.

Empirical Synthesis

  • Thermal Processing: Precision Nabertherm High-Temperature Furnace (rated to 1750°C).
  • Fabrication: End-to-end capabilities including Ball Mill, Hydraulic Presser, Sonicator, and Laurell Spin Processor.
  • Characterization: Advanced Keithley Source Measure Unit (SMU) system and calibrated Solar Simulator for optical validation.

Selected High-Impact Publications

An integrated DFT + U and device simulation design of doped CsGeCl3 for high efficiency flexible solar absorbers

Paul, D.K., Zulkarnain, S., Somayia et al.

Scientific Reports (2026) DOI: 10.1038/s41598-026-46832-z

Impact of doping and hydrostatic pressure on structural, electronic, optical, and mechanical properties of novel double halide perovskite Cs2LiGaBr6

Paul, D. K., Chaudhry, W. T., Mamun, S. M. N., Rahman, M. L., Haider, A. F. M. Y., & Haque, F. H.

Chemical Physics of Materials, 3, 422–430 (2024) DOI: 10.1016/j.chphma.2024.06.006

DFT investigations into the physical properties of a MAB phase Cr4AlB4

Ali, M. M., Hadi, M. A., Rahman, M. L., Haque, F. H., Haider, A. F. M. Y., & Aftabuzzaman, M.

Journal of Alloys and Compounds, 821, 153547 (2020) DOI: 10.1016/j.jallcom.2019.153547

Personnel Structure

FH

Md. Firoze H. Haque, PhD

Principal Investigator

Associate Professor & Chairperson, Department of Mathematics and Physical Sciences.

MR

Muhammad Lutfor Rahman

Assistant Professor | Co-Investigator

DP

Dholon Kumar Paul

Research Assistant

Join ASMRL

We occasionally have openings for rigorous undergraduate and M.Sc. researchers within the MPS department. Candidates with baseline proficiencies in Python, Linux, or solid-state physics should apply.

Contact via Institutional Mail.

Institutional Partnerships

  • Solid State Lab, BUET: Collaborative research on structural/magnetic properties of solid-state systems.