arXiv subjects

M. Abdul Hadi Shah

Publications and source records attributed to M. Abdul Hadi Shah.

3 recordsLinked to original sources

arXiv2026

Nitrogen based electride superconductor Nb5Ir3N under pressure: multifunctional physical properties from DFT based first-principles investigation

Discovery and study of superconducting electrides have opened new avenues in condensed matter physics, driven by their intriguing multifunctional features spanning ambient and high-pressure regimes. This work investigates the ternary nitride superconductor Nb5Ir3N under pressure ranging from 0 to 20 GPa via density functional theory based simulations. Estimated structural parameters agree well with the available data, confirming their reliability and supporting the validity of this analysis. Negative formation enthalpy, together with evaluated elastic constants and phonon spectra, confirm the structural, thermodynamic, mechanical, and dynamical stability of Nb5Ir3N over the entire pressure range. Pressure dependent elastic constants and polycrystalline elastic moduli are investigated. The compound is categorized as ductile in light of estimated mechanical indices. Elastic anisotropy factors indicate that Nb5Ir3N remains anisotropic, with the degree of anisotropy gradually decreasing as pressure increases. Electronic band structure and density of states are calculated with and without spin orbit coupling to investigate its influence on the electronic structure. Calculated optical response reveals substantial intraband contributions in the low energy region, intense ultraviolet absorption, and strong reflectivity. The spectra exhibit optical anisotropy and a broadening at higher pressures. Pressure induced superconducting features are also discussed qualitatively.

cond-mat.mtrl-sci↗

arXiv2026

High-pressure electride superconductor Li5N for multifunctional applications: A theoretical insight into the physical properties

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 density functional theory.

cond-mat.mtrl-sci↗

arXiv2024

First-principles exploration of the pressure dependent physical properties of Sn4Au: a superconducting topological semimetal

First-principles investigation within the density functional theory is utilized to explore the physical properties of a superconducting topological semimetal Sn4Au under pressure within the range of 0-5 GPa. According to the computed elastic moduli, the compound under study is classified as ductile and applied pressure enhances the ductility. The compound has very high level of dry lubricity and machinability index. All the anisotropy factors demonstrate an elastically anisotropic nature. The electronic properties are investigated in view of the electronic band structure and density of states. The band structure reveals the topological semimetallic feature of Sn4Au while the density of states at the Fermi level decreases gradually with increasing pressure. Both ionic and covalent bondings are observed in Sn4Au. Optical parameters of Sn4Au are investigated at different pressures. The characteristic peaks in reflectivity, refractive index and photoconductivity exhibit a shift towards higher energy with increasing pressure for all polarizations of the electric field vector. The absorption coefficient and reflectivity spectra designate Sn4Au as a suitable system for optoelectronic applications. Moreover, the pressure dependent shifts in the electronic density of states at the Fermi level, the changes in the Debye temperature, and pressure induced variations in the repulsive Coulomb pseudopotential have been used to explore the effect of pressure on the superconducting transition temperature in this study.

cond-mat.mtrl-sci↗