In line for semiconducting electronic properties, we systematically scrutinize the likely to be
grown half-Heusler compounds XTaZ (X= Pd, Pt and Z= Al, Ga, In) for their stability and …

Computer simulations within the framework of density functional theory are performed to
study the electronic, dynamic, elastic, magnetic, and thermoelectric properties of a newly …

We thoroughly inspected the strain induced electronic properties, phonon dynamics and
thermoelectric performance of ZrRhSb compound via density functional theory calculations …

We have studied the origin of the semimetallic pseudo gap and the role of site preference in
the L 2 1-type Heusler compound Ru 2 TaGa. A detailed account of the structural stability …

In this work, we have focused on the study of heusler Mn 2 NiGe alloys. Various
compositions of those materials exist but few of them exhibit magnetic characteristics …

Density‐functional theory based, first‐principles spin‐polarized calculations of the structural,
electronic, magnetic, optical, and thermoelectric characteristics of K2OsX6 (X= Cl, Br) are …

In this study, density functional theory (DFT) showed that the electronic band profiles of
CaCu 3 B 2 Re 2 O 12 (B= Mn, Fe, Co, and Ni) indicate their half-metallic character. The …

In the present work, we have used the first principles approach combined with semi classical
Boltzmann Transport equations to calculate the structural, mechanical, electronic, and …

Full-Heusler compounds exhibit a variety of magnetic properties such as non-magnetism,
ferromagnetism, ferrimagnetism and anti-ferromagnetism. In recent years, they have …

In this paper, we employed Density Functional Theory (DFT) to study structural and
mechanical stability, electric, magnetic and electronic properties of cubic Co-based new …