71 citations · 71 across the 8 of their papers we have counts for
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Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory
Shahariar Chowdhury, Mohammad Abdul Matin, Samiran Bhattacharjee +1
This study examines phosgene (COCl2) adsorption on pristine and noble metal-doped (Ag, Au, Pd, Pt) B12N12 nanocages using dispersion-corrected density functional theory [B3LYP-D3(B…
First-principles investigation of structural, mechanical, vibrational, thermal, electronic and optical properties of Na3Bi: a topological Dirac semimetal
Maisha Fahmida, Syed Shovon Mahbub Mahin, Suptajoy Barua +1
Exploring the properties of topological materials has remained an active area of research in condensed matter physics for the past few decades. Here, we present a first-principles…
DFT based insights into elastic, thermophysical, electronic and optical properties of topological insulators XTe5 (X = Zr, Hf)
Syed Shovon Mahbub Mahin, Suptajoy Barua, B. Rahman Rano +2
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showin…
A detailed first-principles study of the structural, elastic, thermomechanical and optoelectronic properties of binary rare-earth tritelluride NdTe3
Tanbin Chowdhury, B. Rahman Rano, Ishtiaque M. Syed +1
Rare-earth tritellurides (RTe3) are popular for their charge density wave (CDW) phase, magnetotransport properties and pressure induced superconducting state among other features.…
A comparative study of the physical properties of layered transition metal nitride halides MNCl (M = Zr, Hf): DFT based insights
Shaher Azad, B. Rahman Rano, Ishtiaque M. Syed +1
ZrNCl and HfNCl belong to a class of layered transition metal nitride halides MNCl (M= Zr,H). They are from the space group R-3m (No-166) and crystallize in the rhombohedral struct…
An ab initio approach to understand the structural, thermophysical, electronic, and optical properties of binary silicide SrSi2: A double Weyl semimetal
Suptajoy Barua, B. Rahman Rano, Ishtiaque M. Syed +1
A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Densit…