A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

Author:

Dergal Samiha12,Al‐Qaisi Samah3,Rached Habib45,Ouerdane Abdellah6

Affiliation:

1. Solid State Physics Team, Theoretical Physics Laboratory AbouBekr Belkaid University of Tlemcen Tlemcen Algeria

2. Department of Physics AbouBekr Belkaid University of Tlemcen Tlemcen Algeria

3. Department of Physics Palestinian Ministry of Education and Higher Education Nablus Palestine

4. Department of Physics, Faculty of Exact Sciences and Informatics (FSEI) Hassiba Benbouali University of Chlef (UHBC) Chlef Algeria

5. Magnetic Materials Laboratory (LMM), Faculty of Exact Sciences Djillali Liabès University of Sidi Bel‐Abbès (UDL) Sidi Bel‐Abbès Algeria

6. Department of Physics University of Khemis Miliana Algeria

Abstract

AbstractThe stabilities, mechanical, electronic, and magnetic properties of the new equiatomic quaternary Heusler alloy (EQHA) RuTiCrSi were investigated using the Kohn‐Sham DFT (KS‐DFT) calculations within the generalized gradient approach (GGA), the modified version of the exchange potential introduced by Becke and Johnson in addition to the GGA (mBJ‐GGA), and Heyd‐Scuseria‐Ernzerhof (HSE06) hybrid functional. The ground‐state equilibrium energy reveals that the ferromagnetic with type 2 structure is the more stable. The RuTiCrSi is energetically, mechanically, and dynamically stable. The calculated self‐consistent total magnetic moment is 2 μB and agrees well with the Slater‐Pauling rule of . The electronic structure results from mBJ‐GGA and HSE06 functionals show a half‐metallic behavior. A high Curie temperature is obtained using the mean‐field approximation. The thermoelectric response was calculated using the semi‐classical Boltzmann transport equation under constant relaxation time. The maximum value of Seebeck coefficient is observed at the ambient temperature of . It was also observed that the power factor increases significantly as temperature rises. Therefore, the new EQHA RuTiCrSi seems to be a potential candidate for spintronic thermoelectric applications.

Publisher

Wiley

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. DFT Analysis of Ba2NbRhO6: A Promising Double Perovskite for Sustainable Energy Applications;Journal of Inorganic and Organometallic Polymers and Materials;2024-08-22

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3