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.
| Published in | Engineering Physics (Volume 3, Issue 1) |
| DOI | 10.11648/j.ep.20190301.11 |
| Page(s) | 1-5 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2019. Published by Science Publishing Group |
FeCo, Spin Polarization, Magnetic Moments, Optical Properties, Plasmon
| [1] | N. Spaldin, Magnetic Materials, Cambridge University Press, Cambridge, (2003). |
| [2] | C. Kumar, F. Mohammad (2011), Magnetic Nanomaterials for Hyperthermia-Based Therapy and controlled Drug Delivery. Adv. Drug Deliv. Rev. 63, 789-808. |
| [3] | A. H. Habib, C. L. Ondeck, P. Chaudhary, M. R. Bockstaller and M. E. McHenry (2008), Evaluation of Iron-Cobali/Ferrite Core Shell Nanoparticles for Cancer Thermotherapy. J. Appl.Phys. 103, 07A307:1-4. |
| [4] | E. Thirumal, D. Prabhu, K. Chattopadhyay and V. Ravichandran (2010), Magnetic, Electric, and Dielectric Properties of FeCo Alloy Nanoparticles Dispersed in Amorphous Matrix. Phys. Status Solidi A 207, 2505-2510. |
| [5] | A. Shokuhfar and S. S. S. Afghahi (2013) The heating effect of iron-cobalt magnetic nanofluids in an alternating magnetic field: application in magnetic hyperthermia treatment, Nanoscale Research Letters 8, 540:1-11. |
| [6] | S. J. Lee, J. H. Cho, C. Lee, J. Cho, Y. R. Kim and J. K. Park (2011) Synthesis of Highly Magnetic Graphite-Encapsulated FeCo Nanoparticles Using A Hydrothermal Process. Nanotechnology 22, 375603. |
| [7] | A. Hossain, M. S. I. Sarker, M. K. R. Khan, F. A. Khan, M. Kamruzzaman and M. M. Rahman (2018), Structural, Magnetic, and Electrical Properties of Sol–Gel Derived Cobalt Ferrite Nanoparticles. Appl. Phys. A 124, 608:1-7. |
| [8] | M. Ma, Y. Wu, J. Zhou, Y. Sun, Y. Zhang and N. Gu (2004), Size Dependence of Specific Power Absorption of Fe3O4 Particles in AC Magnetic Field. J. Magn. Magn. Mater. 268, 33-39. |
| [9] | K. Zehani, R. Bez, E. K. Hlil et al. (2014), Structural, Magnetic, and Electronic Properties of High Moment FeCo Nanoparticles. J. Alloys and Comp. 591, 58-64. |
| [10] | J. M. MacLaren, T. C. Schulthess, W. H. Butler, R. Sutton, and M. McHenry (1999), Electronic Structure, Exchange Interactions, and Curie Temperature of FeCo. J. Applied Physics 85, 4833-4835. |
| [11] | S. J. Clark, M. D. Segal, M. J. Probert, C. J. Pickard, P. J. Hasnip and M. C. Payne (2005), First Principles Methods Using CASTEP. Z. Kristallor. 220, 567-570. |
| [12] | M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark and M. C. Payne (2002), First-Principles Simulation:Ideas, Illustrations and the CASTEP Code. J. Phys.: Condens. Matter 14, 2717-2744. |
| [13] | M. C. Payne, M.P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos (1992), Iterative Minimization Techniques for Ab Initio Total-Energy Calculations: Molecular Dynamics and Conjugate Gradients. Rev. Mod. Phys. 64, 1045-1097. |
| [14] | D. Vanderbilt (1990), Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 41, 7892-7895. |
| [15] | T. H. Fisher and J. Almolf (1992), General Methods for Geometry and Wave Function Optimization. J. Phys. Chem. 96, 9768-9774. |
| [16] | H. J. Monkhorst and J. D. Pack (1976), Special Points for Brillouin-Zone Integrations. Phys. Rev. B 13, 5188-5192. |
| [17] | J. P. Perdew, K. Bruke and M. Ernzerhof (1996), Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865-3868. |
| [18] | P. Y. Yu and M. Cardona, Fundamentals of Semiconductors; Spinger-Verlag: Berlin (1996). |
| [19] | R. M. Dickson and L. A. Lyon (2000), Unidirectional Plasmon Propagation in Metallic Nanowires. J. Phys. Chem. B 104, 6095-6098. |
| [20] | P. M. Oppeneer, T. Maurer, J. Sticht, and J. Kiibler (1992), Ab Initio Calculated Magneto-Optical Kerr Effect of Ferromagnetic Metals: Fe and Ni. Phys. Rev. B 45, 10924-10933. |
APA Style
Ali Hossain, Rafiqul Islam. (2019). First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study. Engineering Physics, 3(1), 1-5. https://doi.org/10.11648/j.ep.20190301.11
ACS Style
Ali Hossain; Rafiqul Islam. First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study. Eng. Phys. 2019, 3(1), 1-5. doi: 10.11648/j.ep.20190301.11
AMA Style
Ali Hossain, Rafiqul Islam. First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study. Eng Phys. 2019;3(1):1-5. doi: 10.11648/j.ep.20190301.11
Share This Article
Twitter
Linked In
Facebook
Copy
Download@article{10.11648/j.ep.20190301.11,
author = {Ali Hossain and Rafiqul Islam},
title = {First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study},
journal = {Engineering Physics},
volume = {3},
number = {1},
pages = {1-5},
doi = {10.11648/j.ep.20190301.11},
url = {https://doi.org/10.11648/j.ep.20190301.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ep.20190301.11},
abstract = {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.},
year = {2019}
}
TY - JOUR T1 - First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study AU - Ali Hossain AU - Rafiqul Islam Y1 - 2019/01/31 PY - 2019 N1 - https://doi.org/10.11648/j.ep.20190301.11 DO - 10.11648/j.ep.20190301.11 T2 - Engineering Physics JF - Engineering Physics JO - Engineering Physics SP - 1 EP - 5 PB - Science Publishing Group SN - 2640-1029 UR - https://doi.org/10.11648/j.ep.20190301.11 AB - 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. VL - 3 IS - 1 ER -
Information
Email: