The structural, electronic, elastic, mechanical, thermodynamic and optical properties of
LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first …

The several physical features including structural, mechanical, electronic, optical and
thermal properties of Pt 3 Ti and Pt 3 Cu have investigated here hypothetically for the first …

Perovskite oxides with transition metals have been subjected to a lot of concern in the recent
time having their exclusive physical and chemical property. Due to ferroelectric character …

First-principles computations of the structural, electronic, optical and mechanical properties
of LaRu2P2 compound are reported. The optimised lattice parameters match well with a …

Abstract Development of efficient, renewable and eco-friendly energy sources is on rise and
is the main quest of the researchers to meet the energy challenges of future due to vanishing …

One of the main goals of researchers is to develop renewable, ecologic and efficient energy
sources to meet energy needs in the near future. In this context, chalcogenide materials are …

A DFT-based theoretical technique is used to investigate the physical characteristics of type-
II MgPd 2 Sb superconductor, which reveals superconductivity below 2.83 K. By using the …

This study reports first-principles investigations of the structural, electronic, thermal, and
optical properties of a novel material In 2 CO in bulk phase and slab models in …

This study carries out density functional theory (DFT)‐based simulation in order to observe
the effect of pressure (up to 120 GPa) on the various physical properties of boron (B) …

The high temperature phase of SrPd 2 Sb 2 polymorphs exhibits bulk superconductivity
below 0.6 K. The electron phonon coupling constant and density of states are two major …