8 papers
High-pressure electride superconductor Li5N for multifunctional applications: A theoretical insight into the physical properties
M. Abdul Hadi Shah, S. H. Naqib
This study aims to unveil the physical properties of multifunctional Li5N electride under high pressure in the range of 150-350 GPa through first principles analysis within the den…
Electronic Structure, Optical Response, Thermal and Mechanical Behavior of B6X (X = S, Se) under Pressure: A Comprehensive Ab-initio Exploration
Sourav Kumar Sutradhar, Tanvir Khan, Tauhidur Rahman +3
This study presents a comprehensive investigation of the pressure dependent structural, electronic, optical, mechanical, and bonding properties of orthorhombic boron rich chalcogen…
First-Principles Study of Novel Lead-Free Double Perovskite \b{eta}2SnGeX6 (\b{eta} = K, Rb; X = Cl, Br, I) for thermomechanical, optoelectronic and outstanding thermoelectric applications
Jubair Hossan Abir, Tauhidur Rahman, S. S. B. Pallab +3
In this study, the structural, mechanical, electronic, optical, and thermoelectric properties of the novel lead-free halide double perovskite series beta2SnGeX6 (beta = K, Rb; X =…
Exploring the Physical Properties, Hydrogen Storage Capacity and Thermal Barrier Performance of LaMg2H7: A First-Principles Investigation
Tanvir Khan, Md Hasan Shahriar Rifat, M. Ibrahim +3
LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electr…
Physical properties of transition metal hydride superconductors Mg2TmH6 (Tm = Rh, Pd, Ir, Pt) by first-principles calculations
Md Ashraful Alam, Md Abdul Hadi Shah, F. Parvin +1
In this work, a comprehensive first-principles investigation of the structural, hydrogen storage potential, electronic, elastic, mechanical, thermophysical, superconducting, and op…
DFT based comparative study of the physical properties of MAlB (M = V, Ta, Mo, Nb) MAB compounds
Jahid Hassan, M. A. Masum, Ruman Ali +2
MAB phases have appealing physical features that make them appropriate for a wide range of applications. Motivated by this, we present density functional theory (DFT) calculations…