SA Khandy, JD Chai - Journal of Applied Physics, 2020 - pubs.aip.org
Computer simulations within the framework of density functional theory are performed to study the electronic, dynamic, elastic, magnetic, and thermoelectric properties of a newly …
SA Khandy, JD Chai - Journal of Alloys and Compounds, 2021 - Elsevier
We thoroughly inspected the strain induced electronic properties, phonon dynamics and thermoelectric performance of ZrRhSb compound via density functional theory calculations …
SA Khandy, JD Chai - Journal of Physics and Chemistry of Solids, 2021 - Elsevier
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 …
K Hayashi, H Li, M Eguchi, Y Nagashima… - Magnetic Materials …, 2020 - books.google.com
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 …