The rising demand for energy has accelerated the search for clean and renewable sources
and newer approaches towards efficient energy management. One of the most promising …

Energy harvesting along with the thermoelectric materials has been investigated over recent
decades with increased interest. This is not only due to their structural capability for …

The first principles calculation is implemented to predict the phase stability, optical activities
and magneto-electronic characteristics of cubic MAlO 3 (M= Ce, Pr) perovskites. The …

Herein, first principles computer-based simulations were performed to predict the ground-
state structure, mechanical stability, and magneto-electronic properties of BaMO3 (M= Mg …

The DFT and post-DFT calculations are performed to overview the structural, magneto-
electronic, thermoelectric and thermo-physical behavior of Cs 2 NaMCl 6 double …

Employing first-principles based on density functional theory, we have investigated
thermodynamics, half-metallicity, transport, elastic and structural properties of Co 2 ScSb …

Since, the systematic and extensive study on halide double perovskite's (HDP's) have
triggered a considerable interest, thus became a new thrust to the scientific research. In this …

Since the unexpected accelerated discovery of half-metallic perovskites is continuously on
the rise both from basic sciences and application-oriented sides. Herein, for the first time in …

Computational methods are infallible in predicting the ground state and numerous other
properties of materials. There have been copious efforts to design high spin-polarized …

A cohesive study using density functional theory simulations is performed to reveal and
understand the structural stability, optoelectronic and magnetic properties of Cs2NaMCl6 …