4 papers
Outstanding figure of merit at high temperature for DFT-based predicted double perovskite oxides, Ba2GaXO6 (X = V, Nb, Ta)
S. S. Saif, M. M. Hossain, M. A. Ali
Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double per…
DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings
M. I. A. Tanim, C. Talukder, S. S. Saif +5
The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanica…
Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C, and N) Compounds: A First-Principles Study
M. I. Naher, M. Montasir, M. Y. H. Khan +6
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density function…
DFT exploration of novel direct band gap semiconducting halide double perovskites, A2AgIrCl6 (A = Cs, Rb, K), for solar cells application
M. A. Rayhan, M. M. Hossain, M. M. Uddin +2
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could…