https://doi.org/10.1140/epjp/s13360-023-03915-4
Regular Article
Intraband and interband transitions in X
MnSi(X=Fe,Co,Ni), FeYSi(Y=V,Cr,Mn) and FeMnZ(Z=Si,Ge,Sn) full-Heusler alloys: first principles calculations
1
Department of Physics, College of Sciences, Yasouj University, Yasouj, Iran
2
Faculty of Physics, Kharazmi University, Tehran, Iran
3
Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, USA
Received:
11
December
2022
Accepted:
17
March
2023
Published online:
29
March
2023
The electronic structure and optical properties of three different groups of full-Heusler alloys, XMnSi (X=Fe,Co,Ni), FeYSi (Y=V,Cr,Mn), and FeMnZ (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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-023-03915-4.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
