Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115008

A.El Galta, R. Masrour

引用次数: 0

Abstract

The structural, electronic, magnetic, thermal, and thermodynamic properties of two new Heusler alloys, Rh₂TbY (Y = Ga and In), have been investigated using Ab initio calculations. The analysis employed Generalized Gradient Approximation(GGA), GGA + U (Hubbard parameter), Local Density Approximation (LDA) and modified Becke-Johnson (mBJ) potentials, focusing on the ferromagnetic phase of these materials. The equilibrium lattice parameters in this structure were determined. The electronic properties indicated that the Rh₂TbY exhibits metallic with ferromagnetic behavior. Thermodynamic parameters were evaluated under effect of temperature and pressure using the quasi-harmonic Debye model. Additionally, the thermal properties suggest that both compounds have potential for thermoelectric applications at elevated temperature.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.