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Intraband and interband transitions in X\(_2\)MnSi(X=Fe,Co,Ni), Fe\(_2\)YSi(Y=V,Cr,Mn) and Fe\(_2\)MnZ(Z=Si,Ge,Sn) full-Heusler alloys: first principles calculations

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Abstract

The electronic structure and optical properties of three different groups of full-Heusler alloys, X\(_2\)MnSi (X=Fe,Co,Ni), Fe\(_2\)YSi (Y=V,Cr,Mn), and Fe\(_2\)MnZ (Z=Si,Ge,Sn), were investigated using density functional theory (DFT). Our results reveal that the half-metallicity properties can be controlled by changing the atomic contributions at the X, Y, and Z positions. Additionally, we considered both intraband and interband transitions to investigate the optical properties of these compounds. Due to the partially occupied d orbitals of transition metal atoms around the Fermi level, the optical absorption peak of these compounds is located in the visible range of light. Meanwhile, intraband transition plays the main role in the infrared range of light. Our findings suggest that full-Heusler alloys can be promising candidates for optoelectronic applications.

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors comment: The data sets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.].

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Authors and Affiliations

  1. Department of Physics, College of Sciences, Yasouj University, Yasouj, Iran

    Jaafar Jalilian, Ghasem Rezaei, Behrooz Vaseghi & Fardin Taghizadeh

  2. Faculty of Physics, Kharazmi University, Tehran, Iran

    Faramarz Kanjouri

  3. Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, USA

    Ali Ramazani

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  1. Jaafar Jalilian
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  2. Ghasem Rezaei
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  3. Behrooz Vaseghi
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Correspondence to Ghasem Rezaei.

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Jalilian, J., Rezaei, G., Vaseghi, B. et al. Intraband and interband transitions in X\(_2\)MnSi(X=Fe,Co,Ni), Fe\(_2\)YSi(Y=V,Cr,Mn) and Fe\(_2\)MnZ(Z=Si,Ge,Sn) full-Heusler alloys: first principles calculations. Eur. Phys. J. Plus 138, 289 (2023). https://doi.org/10.1140/epjp/s13360-023-03915-4

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