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 …

Heusler alloys exhibit diverse functional properties originating from magneto-elastic
coupling and attracted significant interest in spintronic applications. We use the full-potential …

Like full or half-heusler materials, equiatomic quaternary Heuslers (EQH) also display
various intriguing physical properties. We carried out the strict and rigorous density …

Recognized for its precision in investigating physical properties, we employed the full-
potential linearized augmented plane wave (FP-LAPW) method in this study to scrutinize the …

Halide double perovskites offer a broad compositional space with versatile properties,
applicable in various fields such as thermoelectric systems, memory devices, light-emitting …

Half-Heuslers (HH) have found ever-increasing popularity as high temperature
thermoelectric (TE) materials. In this paper, the electron and phonon transport equations are …

Within first principles calculations, the electronic structure, thermodynamic, mechanical
stability, magnetism, and phonon properties of the inverse perovskite (Na3OCl) have been …

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 …

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 …