DFT and Monte Carlo study of the structural, elastic, electronic, magnetic and magnetocaloric properties of Ni2MnSi full-Heusler alloys

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-01-30 DOI:10.1016/j.mssp.2025.109266

I. Ait Elkoua, R. Masrour

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Abstract

The structural, elastic, electronic, magnetic and magnetocaloric characteristics of the quaternary full-Heusler alloy Ni₂MnSi, have been studied using a density function of theory DFT and Monte Carlo simulations. We will use the GGA and GGA + U approximations implemented in Wien2k code and language Fortran respectively. The mechanical results show that our compound remains stable at Lagrangian strain of less than 6 %. The magnetocaloric effect of the material was investigated using the Monte Carlo method. The study included calculating the magnetization, magnetic specific heat, magnetic susceptibility, relative cooling power, and magnetic entropy under various magnetic field conditions. Additionally, the magnetic hysteresis and relative cooling power RCP were analyzed across different temperatures. The research into the electronic magnetic properties and magnetocaloric characteristics revealed that Ni₂MnSi exhibits ferromagnetic behavior and possesses semi-metallic characteristics, with a total magnetic moment of 4.52 μ_B and a polarization of 16.32 %. The Curie temperature was approximately 794.41 K using the GGA method, and around 610.92 K based on Monte Carlo simulations. The theoretical and simulation results are presented and compared with experimental data.

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.