Intraband and interband transitions in X2 MnSi(X=Fe,Co,Ni), Fe2 YSi(Y=V,Cr,Mn) and Fe2 MnZ(Z=Si,Ge,Sn) full-Heusler alloys: first principles calculations
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Author(s)
Jalilian, Jaafar
Rezaei, Ghasem
Vaseghi, Behrooz
Kanjouri, Faramarz
Taghizadeh, Fardin
Ramazani, Ali
Date Issued
March 29, 2023
Publisher
Springer Berlin Heidelberg
Citation
The European Physical Journal Plus. 2023 Mar 29;138(3):289
Version
Author's final manuscript
Abstract
The electronic structure and optical properties of three different groups of full-Heusler alloys, X2
MnSi (X=Fe,Co,Ni), Fe2
YSi (Y=V,Cr,Mn), and Fe2
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.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
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DOI of Published Version
https://doi.org/10.1140/epjp/s13360-023-03915-4
