The first principles calculations based on density functional theory (DFT) were adopted to
investigate the stability, elastic constants, hardness, Debye temperature and mechanical …

First-principles explorations were carried out on the structural, mechanical, thermal, and
optical properties of Cr 2 CoZ (Z= Al, In) inverse-Heuslers for the first time using density …

Perovskite halides are the most promising current candidates for the construction of solar
cells and other photovoltaic devices. This is the first theoretical approach to explore the …

This study explores the structural, optical, mechanical, electronic, and thermal characteristics
of ionic semiconductor compounds BaLiX (X= P, As, Sb) using Density Functional Theory …

The exploration of the hydrostatic pressure effect on the characteristics of materials is
essential for various applications. Our study uses Density Functional Theory (DFT) to …

In this research, the effects of negative chemical pressure on various physical properties of
SrFeO 3 were investigated by partially substituting larger Mo at smaller Fe-site. The …

The development of novel transition metal carbides for improved hard coating technologies
requires a detailed understanding of the factors influencing their stability and mechanical …

In present study, the negative chemical pressure effect on SrMoO 3 molybdate system has
been demonstrated with the help of substitution based strategy employing density functional …

First-principles-based DFT calculations have been carried out to analyze the structural,
mechanical, elastic anisotropic, Vickers hardness, electronic, optical, and thermodynamic …

Throughout this study, we have investigated Sb doping's effects on the physical metallurgy
of perovskite BaSnO 3 by employing the first-principles calculations based on the density …