7 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…
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…
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…
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…
DFT exploration of pressure dependent physical properties of the recently discovered La3Ni2O7 superconductor
Md. Enamul Haque, Ruman Ali, M. A. Masum +2
The recent discovery of superconductivity in Ruddlesden-Popper bilayer nickelate La3Ni2O7 under pressure has drawn a lot of interest. La3Ni2O7 is isostructural with cuprates in som…
Pressure dependent ab initio study of the physical properties of hexagonal BeB2C: a possible high-Tc superconductor
Ruman Ali, Md. Enamul Haque, Jahid Hassan +3
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, w…