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First-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C

The first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison to those of pure Fe3C and Cr3C. The obtained results show that the thermodynamic stability of Cr-doped Fe3C becomes weaker in terms of the larg... Full description

Journal Title: Journal of Central South University 2016, Vol.23(9), pp.2173-2181
Main Author: Yang, Jian-Ping
Other Authors: Chen, Jin , Li, Wei , Pei-de, Han , Li-Na, Guo
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 20952899 ; E-ISSN: 22275223 ; DOI: 10.1007/s11771-016-3274-y
Link: http://search.proquest.com/docview/1880863787/?pq-origsite=primo
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title: First-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C
format: Article
creator:
  • Yang, Jian-Ping
  • Chen, Jin
  • Li, Wei
  • Pei-de, Han
  • Li-Na, Guo
subjects:
  • Dielectric Properties
  • Magnetic Properties
  • First Principles
ispartof: Journal of Central South University, 2016, Vol.23(9), pp.2173-2181
description: The first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison to those of pure Fe3C and Cr3C. The obtained results show that the thermodynamic stability of Cr-doped Fe3C becomes weaker in terms of the larger formation enthalpy, on the contrary, the metallicity and covalency are found to strengthen to some extent. The magnetic moments of Fe3C, Fe11CrC4(g), and Fe11CrC4(s) are respectively 21.36 μB/cell, 16.92 μB/cell, and 17.62 μB/cell, and in Fe11CrC4(g) and Fe11CrC4(s), the Fe of Wyckoff positions of 8d and 4c is substituted by Cr. The local magnetic moment of Cr at 8d site is larger than that at 4c site in the doped structure, which is opposite to that of Fe. In low frequency band, the permittivity follows the ranking of Fe11CrC4(s)>Cr3C>Fe11CrC4(g)>Fe3C. Once exceeding a certain frequency, the sequence will be broken. Besides the electron transition, the polarization of atoms also makes a contribution...
language: eng
source:
identifier: ISSN: 20952899 ; E-ISSN: 22275223 ; DOI: 10.1007/s11771-016-3274-y
fulltext: fulltext
issn:
  • 20952899
  • 2095-2899
  • 22275223
  • 2227-5223
url: Link


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titleFirst-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C
creatorYang, Jian-Ping ; Chen, Jin ; Li, Wei ; Pei-de, Han ; Li-Na, Guo
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subjectDielectric Properties ; Magnetic Properties ; First Principles
descriptionThe first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison to those of pure Fe3C and Cr3C. The obtained results show that the thermodynamic stability of Cr-doped Fe3C becomes weaker in terms of the larger formation enthalpy, on the contrary, the metallicity and covalency are found to strengthen to some extent. The magnetic moments of Fe3C, Fe11CrC4(g), and Fe11CrC4(s) are respectively 21.36 μB/cell, 16.92 μB/cell, and 17.62 μB/cell, and in Fe11CrC4(g) and Fe11CrC4(s), the Fe of Wyckoff positions of 8d and 4c is substituted by Cr. The local magnetic moment of Cr at 8d site is larger than that at 4c site in the doped structure, which is opposite to that of Fe. In low frequency band, the permittivity follows the ranking of Fe11CrC4(s)>Cr3C>Fe11CrC4(g)>Fe3C. Once exceeding a certain frequency, the sequence will be broken. Besides the electron transition, the polarization of atoms also makes a contribution...
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titleFirst-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C
descriptionThe first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison to those of pure Fe3C and Cr3C. The obtained results show that the thermodynamic stability of Cr-doped Fe3C becomes weaker in terms of the larger formation enthalpy, on the contrary, the metallicity and covalency are found to strengthen to some extent. The magnetic moments of Fe3C, Fe11CrC4(g), and Fe11CrC4(s) are respectively 21.36 μB/cell, 16.92 μB/cell, and 17.62 μB/cell, and in Fe11CrC4(g) and Fe11CrC4(s), the Fe of Wyckoff positions of 8d and 4c is substituted by Cr. The local magnetic moment of Cr at 8d site is larger than that at 4c site in the doped structure, which is opposite to that of Fe. In low frequency band, the permittivity follows the ranking of Fe11CrC4(s)>Cr3C>Fe11CrC4(g)>Fe3C. Once exceeding a certain frequency, the sequence will be broken. Besides the electron transition, the polarization of atoms also makes a contribution...
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abstractThe first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison to those of pure Fe3C and Cr3C. The obtained results show that the thermodynamic stability of Cr-doped Fe3C becomes weaker in terms of the larger formation enthalpy, on the contrary, the metallicity and covalency are found to strengthen to some extent. The magnetic moments of Fe3C, Fe11CrC4(g), and Fe11CrC4(s) are respectively 21.36 μB/cell, 16.92 μB/cell, and 17.62 μB/cell, and in Fe11CrC4(g) and Fe11CrC4(s), the Fe of Wyckoff positions of 8d and 4c is substituted by Cr. The local magnetic moment of Cr at 8d site is larger than that at 4c site in the doped structure, which is opposite to that of Fe. In low frequency band, the permittivity follows the ranking of Fe11CrC4(s)>Cr3C>Fe11CrC4(g)>Fe3C. Once exceeding a certain frequency, the sequence will be broken. Besides the electron transition, the polarization of atoms also makes a contribution...
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pubSpringer Science & Business Media
doi10.1007/s11771-016-3274-y
urlhttp://search.proquest.com/docview/1880863787/
date2016-01-01