Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Yang, Zhenqing; Qing-He, Gao; Xiong, Heng-Na; Shao, Jian-Li; Wang, Xianwei; Xu, Zhuo

doi:10.1038/s41598-017-16735-1

Cited by 13 publications

(2 citation statements)

References 26 publications

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“…Previous studies have investigated the electronic, magnetic, and structural properties of various Heusler compounds using both first-principle calculations based on DFT (Density Functional Theory) and experimental methods. These studies are cited in references [2][3][4][5][6][7][8]. Heusler alloys crystallize in two possible structures: L21 (spatial symmetry group Fm3m ) and XA (spatial symmetry group F43m ).…”

Section: Introductionmentioning

confidence: 99%

FIRST-PRINCIPLES STUDIES OF X<sub>2</sub>FeSi HEUSLER ALLOYS

Merali

Soltanbek

Abuova

et al. 2023

jour

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The characteristics related to electricity and magnetism in Heusler alloys with both full (L21) and inverse (XA) structures X2FeSi (X = Mn, V) have been studied within the framework of the Density Functional Theory. Three different methods, namely LDA, GGA, and SCAN, were used to perform calculations. The aim was to investigate the energy stability of the L21 and XA structures for these compositions. The findings revealed that the XA structure is energetically stable for both structures. The choice of functional is indicated does not have a qualitative effect on the energy stability of the phases. Based on calculations, it was found that meta-GGA (SCAN) more accurately describes the electronic properties of these alloys. In the process of the calculations, it was found that these compounds are semimetals. An analysis was conducted from a local environment perspective to investigate and understand the reasons behind the semi-metallic band gap and the variations in electronic and magnetic properties observed in Heusler compounds. Calculations also showed that the magnetic moment Mn2FeSi for both structures was 1.99 µB/f.u. With regard to V2FeSi, µ = 2.00 µB/f.u. for structure XA and µ = 2.37 µB/f.u. for structure L21. These calculations are consistent with the Slater-Pauling rule for the XA structure.

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Section: Introductionmentioning

confidence: 99%

FIRST-PRINCIPLES STUDIES OF X<sub>2</sub>FeSi HEUSLER ALLOYS

Merali

Soltanbek

Abuova

et al. 2023

jour

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“…Half-metallic Heusler compounds play a pivotal role in the field of microdevices. 3 This is because they exhibit metallic characteristics in one spin orientation, while semiconducting behavior in the other. [4][5][6][7] The charge carriers (electrons or holes) in conventional electronics provided fewer procedures for customizing specific attributes.…”

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confidence: 99%

Microstructural and Magnetic Property Investigations into Antiferromagnetic Mn₂FeSi Heusler Alloy for Spintronics Applications

Jayashire,

Sampath,

Karthik

et al. 2023

ECS J. Solid State Sci. Technol.

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Magnetic materials, possessing low magnetic moment and high spin-polarization capability, are much in demand for spintronics applications. In this work, a ternary Mn2FeSi Heusler alloy was prepared by vacuum arc remelting technique followed by annealing it in vacuum at 773 K for 120 h. The crystal structure, chemical composition, and magnetic properties of the alloy annealed at optimum conditions were studied and proved using relevant experimental techniques. The X-ray diffraction analysis revealed the formation of the Heusler phase with a simple cubic structure with a = 5.63 Å in the alloy. This value matches well with that theoretically predicted. The chemical composition analysis of the sample shows that it is highly homogeneous and being closer to nominal. The Curie-Weiss equation was used to fit the thermomagnetic data and the paramagnetic Curie temperature (θP) calculated, point to the occurrence in the alloy of the antiferromagnetic ordering of spins at low temperature. The magnetic measurements of the alloy showed its antiferromagnetic transformation (TN) at 64.5 K. This study demonstrates that Mn2FeSi Heusler phase may be explored as a low magnetic moment material for spintronics applications.

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Density functional investigation of structural, electronic, optical and thermodynamic properties of Zn1−xBexO semiconductor

Ouerghui

AlKhalifah

2019

Appl. Phys. A

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Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Cited by 13 publications

References 26 publications

FIRST-PRINCIPLES STUDIES OF X<sub>2</sub>FeSi HEUSLER ALLOYS

FIRST-PRINCIPLES STUDIES OF X<sub>2</sub>FeSi HEUSLER ALLOYS

Microstructural and Magnetic Property Investigations into Antiferromagnetic Mn₂FeSi Heusler Alloy for Spintronics Applications

Density functional investigation of structural, electronic, optical and thermodynamic properties of Zn1−xBexO semiconductor

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Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

Cited by 13 publications

References 26 publications

FIRST-PRINCIPLES STUDIES OF X<sub>2</sub>FeSi HEUSLER ALLOYS

FIRST-PRINCIPLES STUDIES OF X<sub>2</sub>FeSi HEUSLER ALLOYS

Microstructural and Magnetic Property Investigations into Antiferromagnetic Mn2FeSi Heusler Alloy for Spintronics Applications

Density functional investigation of structural, electronic, optical and thermodynamic properties of Zn1−xBexO semiconductor

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Microstructural and Magnetic Property Investigations into Antiferromagnetic Mn₂FeSi Heusler Alloy for Spintronics Applications