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A DFT study in bulk magnetic moment of Fe$_x$Co$_{1–x}$ (0$\leq$ x $\leq$ 1)
M SOLORZA-GUZMÁN G RAMÍREZ-DÁMASO F L CASTILLO-ALVARADO
Volume 44 Published: 15 April 2021 Article ID 0093
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https://www.ias.ac.in/article/fulltext/boms/044/0093 -
Keywords
Iron–cobalt alloy ;bulk magnetic moment ;electronic density of states. -
Abstract
In this study, we present results of the electronic density of states (DOS) and bulk magnetic moment of iron (Fe), cobalt (Co) and their alloys (Fe$_x$Co$_{1–x}$; x = 1.0, 0.95, …, 0.0). Density functional theory with the generalized gradient approximation was applied to obtain geometric and electronic properties. The methodology uses virtual crystal approximation, in conjunction with CASTEP module and the functionals PBE and PBESol of the molecular simulation program Material Studio. We optimized the geometry of the bulk (obtaining their lattice parameters), which the structure was used to determine the bulk magnetic moments. To determine the magnetic moment, we calculated the difference of the electronic DOS of the electrons with spin up and spin down. The geometric optimization and magnetic moment obtained in the present study are very similar to the experimental results, with a maximum error of 8%, which makes the present article interesting.
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Author Affiliations
M SOLORZA-GUZMÁN1 G RAMÍREZ-DÁMASO2 F L CASTILLO-ALVARADO3
- Escuela Superior de Cómputo del Instituto Politécnico Nacional, C. P. 07738 Ciudad de México, México
- Escuela Superior de Ingeniería y Arquitectura ‘‘Unidad Ticomán’’ del Instituto Politécnico Nacional, C. P. 07340 Ciudad de México, México
- Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional, C. P. 07738 Ciudad de México, México
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Dates
- Published
- 15 April 2021
- Manuscript received
- 2 November 2020
- Accepted
- 28 December 2020
- Final version published online
- 15 April 2021
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Bulletin of Materials Science
Volume 45, 2022
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Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
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