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 …

Density functional theory was used to investigate the unit structure of Sr2BTaO6 (B= Sb, Bi)
double perovskite oxides. The full‐potential linearized augmented plane wave technique is …

Owing to their excellent thermal stability, non-toxicity, and low cost, oxide-based
thermoelectric materials have considerably expanded research interests and industrial …

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 half‐metallic character of new quaternary Heusler alloys CoXMnAs (X= Ru, Rh) is
established along with their thermoelectric, mechanical, and thermodynamic properties. The …

As a possible suitor for application of solar cells and thermoelectric, halide based double
perovskites has been developed due to their ecosystem stability, non-toxicity and noticeable …

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

Through the conventional DFT computation, we have designed new oxide double
perovskites Ba2FeNiO6 and Ba2CoNiO6. The structural and thermodynamic stabilities are …

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 …