Electronic structure, elasticity, magnetism of Mn2XIn(X =Fe, Co) full Heusler compounds under biaxial strain: First-principles calculations

doi:10.1088/1674-1056/ad8ec5

Abstract The electronic structure, elasticity, and magnetic properties of the Mn$_{2}X$In ($X={\rm Fe}$, Co) full-Heusler compounds are comprehensively investigated via first-principles calculations. The calculated elastic constants indicate that both Mn$_{2}$FeIn and Mn$_{2}$CoIn possess ductility. At the optimal lattice constants, the magnetic moments are found to be 1.40 $\mu_{\rm B}$/f.u. for Mn$_{2}$FeIn and 1.69 $\mu_{\rm B}$/f.u. for Mn$_{2}$CoIn. Under the biaxial strain ranging from $-2$% to 5%, Mn$_{2}$FeIn demonstrates a remarkable variation in the spin polarization, spanning from $-2$% to 74%, positioning it as a promising candidate for applications in spintronic devices. Analysis of the electronic structure reveals that the change in spin polarization under strain is due to the shift of the spin-down states at the Fermi surface. Additionally, under biaxial strain, the magnetic anisotropy of Mn$_{2}$FeIn undergoes a transition of easy-axis direction. Utilizing second-order perturbation theory and electronic structure analysis, the variation in magnetic anisotropy with strain can be attributed to changes of d-orbital states near the Fermi surface.

Keywords: magnetic anisotropy biaxial strain electronic band structure mechanical properties

Received: 27 June 2024
Revised: 16 October 2024
Accepted manuscript online: 05 November 2024

PACS:	75.30.Gw	(Magnetic anisotropy)
	75.50.Cc	(Other ferromagnetic metals and alloys)
	75.47.Np	(Metals and alloys)

Fund: Project supported by the Fundamental Research Funds for the Provincial Universities of Zhejiang Province, China (Grant No. GK229909299001-05) and Zhejiang Provincial Public Welfare Projects of China (Grant No. LGG22F030017).

Corresponding Authors: Shiming Yan, Ru Bai
E-mail: shimingyan@hdu.edu.cn;bairu@hdu.edu.cn

Cite this article:

Shiran Gao(皋世苒), Chengyang Zhao(赵成洋), Xinzhuo Zhang(张欣卓), Wen Qiao(乔文), Shiming Yan(颜士明), Ru Bai(白茹), and Tiejun Zhou(周铁军) Electronic structure, elasticity, magnetism of Mn₂XIn(X =Fe, Co) full Heusler compounds under biaxial strain: First-principles calculations 2025 Chin. Phys. B 34 017501

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Electronic structure, elasticity, magnetism of Mn2XIn(X =Fe, Co) full Heusler compounds under biaxial strain: First-principles calculations

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Electronic structure, elasticity, magnetism of Mn₂XIn(X =Fe, Co) full Heusler compounds under biaxial strain: First-principles calculations