STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF NISCTE HALF-HEUSLER COMPOUND
Date
2026-05-12
Authors
Bisan Ahmad Ammar
Noorhan Alshaikh
Jihad Asad
Journal Title
Journal ISSN
Volume Title
Publisher
Deanship of Scientific Research - Al-Quds University
Abstract
Background: Half-Heusler compounds have attracted significant attention due to their diverse physical properties and potential applications in electronic and functional materials. Among them, Ni-based systems are particularly interesting because of their structural stability and tunable electronic behavior.
Objectives: This study presents a theoretical investigation of the NiScTe Half-Heusler compound using density functional theory (DFT), focusing on its structural, mechanical, and electronic properties.
Methods: Calculations were performed using the WIEN2k package within the framework of DFT. The full-potential linearized augmented plane wave (FP-LAPW) method was employed, and exchange–correlation effects were treated using the generalized gradient approximation (GGA). Structural optimization was carried out to determine the most stable configuration, followed by evaluation of elastic constants and electronic properties.