The present work aims to investigate the structural, elastic, vibrational, electronic and
thermodynamic properties of cubic antiperovskite Mg 3 NX (X= Ge, Sn) employing within …

Systematic first principles calculations have been carried out to study the electronic structure
and elastic properties of ternary scandium based antiperovskite carbides and nitrides. The …

The main goal of modern manufacturing is to create products that are affordable, eco-
friendly, and energy-efficient. With a focus on HgCrO3, this study sought to discover …

In the last two decades, there has been a renewed interest in the chemistry of nitrides and
nitridometalates [1–6]. Both binary and higher nitrides MxNy have already featured …

Sc-doped AlN with the wurtzite structure has excellent performance as a piezoelectric
material. The phase stability of the (Al, Sc) N wurtzite phase is very important in designing …

We have performed an ab initio study of structural, electronic, vibrational, and
superconducting properties of Cr 3 RhN⁠. The calculations have been carried out by …

Ab initio theoretical investigation of Sc 3 MO (M= Al, Ga, In, Tl) system has been carried out.
The band structure calculations were carried out by an augmented plane wave and local …

The paper characterizes the thermodynamic properties of the phonon-induced
superconducting state in Cr 3 RhN compound. Due to the high value of the electron-phonon …

The enhanced optical response of anti-perovskite materials is a crucial requirement for their
application in optoelectronic devices such as optical fibers, solar cells, and photodetectors …