Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study

ML Ali, M Khan, MA Al Asad, MZ Rahaman - Heliyon, 2023 - cell.com
Recently synthesized industrially significant perovskites C s 3 C u 2 X 5 (X= C l, B r, I) are
subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This …

[HTML][HTML] Pressure-driven perfection: Advancing lead-free halide perovskites Rb2AgBiX6 (X= Br, Cl) for optoelectronic applications

MM Hasan, M Khan, M Afsuddin, ML Ali - Heliyon, 2024 - cell.com
This research employs first-principles simulations to systematically study the structural,
elastic, electronic mechanical, and optical characteristics of lead free halide Rb 2 AgBiX 6 …

Pressure-induced tuning of physical properties in high-throughput metal halide MSn 2 Br 5 (M= K, Cs) perovskites for optoelectronic applications

MK Alam, MNM Nobin, ML Ali - RSC advances, 2024 - pubs.rsc.org
The physical properties of the ferromagnetic oxide perovskites MSn2Br5 (M= K, Cs) were
thoroughly examined using the GGA+ PBE formalism of density functional theory. The …

[HTML][HTML] Pressure-induced physical properties in topological semi-metals MAs2M= Hf, Ti

M Khan, MR Hossain, ML Ali - Results in Physics, 2023 - Elsevier
The present study employs first-principles DFT-based calculations within the generalized
gradient approximation (GGA) to reveal various physical feature (including structural, elastic …

Pressure-induced physical properties in topological semi-metal TaM 2 (M= As, Sb)

MNM Nobin, M Khan, SS Islam, ML Ali - RSC advances, 2023 - pubs.rsc.org
In this study, DFT based first principles calculations are used for measuring the structural,
elastic, mechanical, electronic, optical and thermodynamic features of topological semimetal …

Pressure-dependent structural, electronic, optical, and mechanical properties of superconductor CeRh2As2: A first-principles study

ML Ali, MK Alam, M Khan, MNM Nobin, N Islam… - Physica B: Condensed …, 2023 - Elsevier
The structural, electronic, mechanical, thermodynamic, and superconducting properties of a
noncentrosymmetric heavy-fermion C e R h 2 A s 2 superconductor under pressure were …

Electronic, optical and mechanical properties of MAs2 (M = W, Cr, Mo): a first-principles study

Z Hasan, T Ahmmed, M Khan, MNM Nobin… - Indian Journal of …, 2024 - Springer
The structural, elastic, mechanical, optoelectronic, and Debye temperatures of MAs 2 (M= W,
Cr, Mo) were explored at ambient pressure using first-principles calculations. Lattice …