First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
Volume 3, Issue 1, June 2019, Pages: 1-5
Received: Oct. 21, 2018;
Accepted: Jan. 14, 2019;
Published: Jan. 31, 2019
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Ali Hossain, Department of Chemical Nanoengineering, University of Aix-Marseille, Marseille, France; Department of Physics, University of Rajshahi, Rajshahi, Bangladesh
Rafiqul Islam, Department of Electrical & Electronic Engineering, Manarat International University, Dhaka, Bangladesh
The ground state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first principles study. The crystallographic structure of FeCo consists with body-centered cubic lattice that is described in space group Im-3m (229). The geometry is optimized with zero applied pressure and the optimized lattice constant is found to be 2.854Å. The electronic energy bands represent the overlapped between valence and conductance electronic states and confirm zero forbidden gaps i.e. metallic nature of the FeCo alloy. The Fermi surfaces manifest the anisotropic features of electronic energy dispersion along the high symmetry directions (X-R-M-G-R) of the Brillouin zone. The total density of states arises from the contribution of the electronic states of Co and Fe atoms. The calculated spin magnetic moments of FeCo alloy is 1.26μB. The spin magnetic moments mainly come from the exchange interactions among electronic spins, which confirms the strong electron-electron interactions. Moreover, the optical properties are computed which also attest the metallic behavior of the material. The optical measurements indicate that FeCo alloy is an optically anisotropic material. The obtained loss spectrum reveals the plasmonic excitations that is important for many magneto-optical applications.
First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study, Engineering Physics.
Vol. 3, No. 1,
2019, pp. 1-5.
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