Spin-polarized calculations of mechanical, electronic structure, phonon, optical and
magnetic properties of AcXO 3 (X= Cr, Fe) perovskite oxides (POs) has been computed …

Recent developments in spintronics reveal the significance of half-Heusler alloys due to
their high spin polarization. Using Wien2k package, half-Heusler VSnX (X= Pt, Pd) alloys …

A comprehensive investigation was conducted on the structural, electronic, thermodynamic,
mechanical, phonon, and hydrogen storage properties of orthorhombic X 4 Mg 4 H 12 …

The energy conversion efficiency is one of the attributes that make Heusler alloys an
extraordinary candidate for thermoelectric applications. In this paper, we have examined the …

Materials with diverse properties are in high demand due to their utilization in multipurpose
devices. The current work presents the systematical analysis of electronic structure …

Semiconductor chalcopyrite compounds have been a subject of research interest due to
their diverse range of physical properties that have captured the attention of scientists. In this …

This study presents a thorough theoretical investigation into the intrinsic properties of
Sr2RuO4 material that has garnered significant attention due to its half-metallic nature …

We report the structural stability and half-metallicity of the half-Heusler alloy CoMnSe via the
density functional theory (DFT). The γ-phase ferromagnetic of CoMnSe is more energetically …

Cs-based perovskites hold immense significance in the field of green technology due to their
unique properties, offering promising avenues for efficient, low-cost devices. In this …

Due to their adaptable electronic and structural attributes, Zintl phases play a crucial role in
customizing materials for a wide range of applications. We utilized DFT to examine the …