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Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Charifi, Zoulikha, Baaziz, Hakim
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier B.V. 2013
Subjects:
Alloy
DFT
Ferromagnetic
FPLAPW
Optical properties
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/23809
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spelling my.unimap-238092014-06-11T10:41:47Z Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study Ali Hussain, Reshak, Prof. Dr. Charifi, Zoulikha Baaziz, Hakim maalidph@yahoo.co.uk charifizoulikha@gmail.com baaziz_hakim@yahoo.fr Alloy DFT Ferromagnetic FPLAPW Optical properties Link to publisher's homepage at http://www.elsevier.com/ The optical dielectric functions of Fe 2MnSi 1-xGe x alloys for selected concentrations (x=0.0, 0.25, 0.5, 0.75 and 1.0) were investigated. The ferromagnetic Fe 2MnSi xGe 1-x is semiconducting with optical band gaps 0.507, 0.531, 0.539, 0.514 and 0.547 eV for the minority spin and is metallic for the majority spin. From the calculated results the half-metallic character and stability of ferromagnetic state for Fe 2MnSi xGe 1-x is determined. The total magnetic moment is found to be 3.0μ B for all alloys with the most contribution from Mn local magnetic moments. Iron atoms however exhibit much smaller spin moments, about 10 of the bulk value, and the sp atoms have induced magnetic moments due to the proximity of Fe first nearest neighbors, which couple antiferromagnetically with Fe and Mn spin moments. We have employed full-potential linearized augmented plane wave method based on spin-polarized density functional theory. The generalized gradient approximation exchange-correlation potential was used. The edge of optical absorption for ε2(ω) of spin-down varies between 0.507 (Fe 2MnGe) and 0.547 eV (Fe 2MnSi). Since the spin-up shows metallic nature, the Drude term was included in the spin-up optical dielectric functions. This confirms our finding that these materials are half-metallic. Furthermore, the reflectivity, refractivity and the absorption coefficient were calculated. These results show that the materials possess half-metallic character. 2013-02-25T04:32:05Z 2013-02-25T04:32:05Z 2013-01 Article Journal of Magnetism and Magnetic Materials, vol. 326, 2013, pages 210-216 0304-8853 http://www.sciencedirect.com/science/article/pii/S0304885312007536 http://hdl.handle.net/123456789/23809 en Elsevier B.V.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Alloy
DFT
Ferromagnetic
FPLAPW
Optical properties
spellingShingle Alloy
DFT
Ferromagnetic
FPLAPW
Optical properties
Ali Hussain, Reshak, Prof. Dr.
Charifi, Zoulikha
Baaziz, Hakim
Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Charifi, Zoulikha
Baaziz, Hakim
format Article
author Ali Hussain, Reshak, Prof. Dr.
Charifi, Zoulikha
Baaziz, Hakim
author_sort Ali Hussain, Reshak, Prof. Dr.
title Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
title_short Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
title_full Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
title_fullStr Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
title_full_unstemmed Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
title_sort influence of varying germanium content on the optical function dispersion of fe 2mnsi xge 1-x: an ab initio study
publisher Elsevier B.V.
publishDate 2013
url http://dspace.unimap.edu.my/xmlui/handle/123456789/23809
_version_ 1643794058403905536
score 13.214268

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