The study of structural, electronic, magnetic and magnetocaloric properties of antiperovskite carbides M3AlC (M=Mn and Fe): DFT combined with Monte Carlo simulation

Author:

Azouaoui A.1ORCID,Mouchou S.1,Toual Y.1,Benzakour N.1,Hourmatallah A.12

Affiliation:

1. Laboratoire de Physique du Solide, Université Sidi Mohammed Ben Abdellah, Faculté des Sciences Dhar Mahraz, BP 1796, Fes, Morocco

2. Ecole Normale Supérieure, BP 5206, Fes, Morocco

Abstract

This work aims to investigate the structural stability, magnetic and electronic properties of M3AlC antiperovskites using density functional theory (DFT) and Monte Carlo simulation. The obtained ground state results reveal that the antiperovskites M3AlC are stable in the ferromagnetic (FM) state with a metallic character. The calculated total magnetic moments are 5.21[Formula: see text] and 3.34[Formula: see text] for Mn3AlC and Fe3AlC, respectively, with the total moments mainly from the M atom. The ferromagnetic behavior is confirmed by computing the density of state at Fermi level and verified the Stoner criterion. The magnetic and magnetocaloric behavior of M3AlC is investigated using Monte Carlo simulation and the obtained results demonstrate that the transition from ferromagnetic to paramagnetic state occurs at [Formula: see text][Formula: see text]K and [Formula: see text][Formula: see text]K for Mn3AlC and Fe3AlC, respectively. These values of [Formula: see text] are in good agreement with the experimental results. The magnetocaloric effect and critical behavior are studied and the obtained values of magnetic entropy change [Formula: see text] at 4.5[Formula: see text]T is about 4.242[Formula: see text]J/kg.K and 3.666[Formula: see text]J/kg.K and the relative cooling power (RCP) are 342.434[Formula: see text]J/kg.K and 325.26[Formula: see text]J/kg.K for Mn3AlC and Fe3AlC at 4.5T, indicating that these compounds are more appropriate for magnetic refrigeration. Finally, the critical exponents ([Formula: see text],[Formula: see text],[Formula: see text]) are calculated and the obtained values are close to the values of mean-field model.

Publisher

World Scientific Pub Co Pte Ltd

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