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The Impact of Pressure on the Structural, Electronic, and Mechanical Properties of TiPdSn: An Ab Initio Study

Year: 2025

Type: article

Abstract: The TiPdSn half-Heusler alloy structural, electronic, mechanical, and optical properties were investigated from first-principles calculations in addition to their various pressures. The projected augmented wave (PAW) type of pseudopotential within the generalized gradient approximation (GGA) was employed during the calculations. The acquired results disclosed that TiPdSn is a semiconductor with an indirect band gap. Additionally, the effect from the mechanical property revealed that TiPdSn is ductile and mechanically stable. Optical properties unveil that TiPdSn have static dielectric function of 19.42 and 24.59 at 0GPa and 150GPa respectively and the refractive index are 5.11 and 4.30 at the pressures of 0GPa and 150GPa.

Source: Nigerian Journal of Theoretical and Environmental Physics

DOI: 10.62292/njtep.v3i1.2025.72

Authors: Fidelia Chukwudumebi Ighakpata, Eddy Enorense Aigbekaen

Institutions: College of Education Warri, Igbinedion University

Language: English

Topic: Heusler alloys: electronic and magnetic properties

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: bronze

OpenAlex ID: W4408867889

FWCI: 0.163

Cites:

Cited by: 1

Related to: 10