A First-Principles Study of a New Heusler Alloy

Chen Chen; Jingbo Ren; Zhenguo Wang; Lei Feng; Wufeng Jiang; Suju Hao

doi:doi:10.11648/j.ijmsa.20170602.17

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A First-Principles Study of a New Heusler Alloy

Chen Chen, Jingbo Ren, Zhenguo Wang, Lei Feng, Wufeng Jiang, Suju Hao

Published in International Journal of Materials Science and Applications (Volume 6, Issue 2)

Received: 20 January 2017 Accepted: 22 February 2017 Published: 9 March 2017

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Abstract

A full-Heusler alloy Ti₂NiGa have been investigated by first-principles calculations. The electronic structures and magnetic properties have been obtained. The compound is predicted to be a new half-metal ferrimagnet. The calculations show that there is an energy gap in the minority spin of the band structures, whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. This is the obvious feature of a half-metal. The compound has a total magnetic moment of 3.0 µB per unit cell on first-principles calculations which is in excellent agreement with the Slater–Pauling (SP) rule. The magnetic moments of Ti (A) atom and Ti (B) atoms are different. This difference comes from different atom coordination surroundings of Ti (A) and Ti (B) atoms in crystal structure.

Published in	International Journal of Materials Science and Applications (Volume 6, Issue 2)
DOI	10.11648/j.ijmsa.20170602.17
Page(s)	108-111
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), 2017. Published by Science Publishing Group

Keywords

Heusler Alloy, Half-Metal Ferromagnet, First-Principles, Band Structure

References

[1]	F. Heusler, Verh. Dtscht. Phys. Ges. 5, 219 (1903).
[2]	J. Pierre, R. V. Skolozdra, Yu. K. Gorelenko and M. Konacou, J. Magn. Magn. Mater. 134, 95 (1994).
[3]	R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow, Phys. Rev. Lett. 50, 2024 (1983).
[4]	Lewis S. P, Allen P. B, and Sasaki T, Phys. Rev. B. 55, 10253 (1997).
[5]	S. Ishida, T. Masaki, S. Fujii and S. Asano, Physica B. 245, 1 (1998).
[6]	R. Weht and W. E. Pickett, Phys. Rev. B. 60, 13006 (1999).
[7]	A. Kellow, N. E. Fenineche, T. Grosdidier, H. Aourag and C. Coddet, J. Appl. Phys. 94, 3292 (2003).
[8]	S. Ishida, S. Kawakami and S. Asano, Mater. Trans. JIM. 45, 1065 (2004).
[9]	Y. Miura, K. Nagano and M. Shirai, Phys. Rev. B. 69, 144413 (2004).
[10]	S. Ishida, S. Sugimura, S. Fujii and S. Asano: J. Phys.: Condens. Matter Vol. 3, (1991), p. 5793.
[11]	R. Y. Umetsu, K. Kobayashi, R. Kainuma, A. Fujita, K. Fukamichi, K. Ishida and A. Sakuma, Appl. Phys. Lett. 85, 2011 (2004).
[12]	S. Wurmehl, G. H. Fecher, H. C. Kandpal, V. Ksenofontov and C. Felser, Appl. Phys. Lett. 88, 032503 (2006).
[13]	J. Li, Y. Li, G. Zhou, Y. Sun and C. Q. Sun, Appl. Phys. Lett. 94, 242502 (2009).
[14]	J. Li, G. F. Chen, J. F. Li, Y. X. Li and C. Q. Sun, Scripta Materialia. 59, 1107 (2008).
[15]	J. Li, G. F. Chen, H. Y. Liu, Y. X. Li, J. F. Li and X. W. Xu, J. Magn. Magn. Mater. 322, 1 (2010).
[16]	Lei Feng, Chengchun Tang, Shuangjin Wang, Wenchen He, J. alloys and compounds. 509, 5187 (2011).
[17]	F. Ahmadian, J. Supercond Nov Magn. 26, Issue 2, 381 (2013).
[18]	H. C. Kandpal, G. H. Fecher and C. Felser, J. Phys. D. 40, 1507 (2007).
[19]	S. Sanvito and N. A. Hill, Phys. Rev. B. 62, 15553 (2000).
[20]	P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
[21]	E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rev. B. 24, 864 (1981).
[22]	M. Weinert, E. Wimmer and A. J. Freeman, Phys. Rev. B. 26, 4571 (1982).
[23]	J. P. Perdew, J. A. Chevary, S. H. Vosko, A. Jackson, M. R. Pederson and C. Fiolhais, Phys. Rev. B. 46, 6671 (1992).
[24]	I. Galanakis, P. H. Dederichs and N. Papamkolaou, Phys. Rev. B. 66, 174429 (2002).
[25]	Kübler J, Physica B. 127, 257 (1984).
[26]	Jung D, Koo HJ, Whangbo MH, J Mol Struct (Theochem). 527, 113 (2000).
[27]	J. Li, Y. Li, X. Dai and X. Xu, J. Magn. Magn. Mater. 321, 365 (2009).
[28]	K. Capelle and G. Vignale, Phys. Rev. Lett. 86, 5546 (2001).

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APA Style

Chen Chen, Jingbo Ren, Zhenguo Wang, Lei Feng, Wufeng Jiang, et al. (2017). A First-Principles Study of a New Heusler Alloy. International Journal of Materials Science and Applications, 6(2), 108-111. https://doi.org/10.11648/j.ijmsa.20170602.17

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ACS Style

Chen Chen; Jingbo Ren; Zhenguo Wang; Lei Feng; Wufeng Jiang, et al. A First-Principles Study of a New Heusler Alloy. Int. J. Mater. Sci. Appl. 2017, 6(2), 108-111. doi: 10.11648/j.ijmsa.20170602.17

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AMA Style

Chen Chen, Jingbo Ren, Zhenguo Wang, Lei Feng, Wufeng Jiang, et al. A First-Principles Study of a New Heusler Alloy. Int J Mater Sci Appl. 2017;6(2):108-111. doi: 10.11648/j.ijmsa.20170602.17

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@article{10.11648/j.ijmsa.20170602.17,
  author = {Chen Chen and Jingbo Ren and Zhenguo Wang and Lei Feng and Wufeng Jiang and Suju Hao},
  title = {A First-Principles Study of a New Heusler Alloy},
  journal = {International Journal of Materials Science and Applications},
  volume = {6},
  number = {2},
  pages = {108-111},
  doi = {10.11648/j.ijmsa.20170602.17},
  url = {https://doi.org/10.11648/j.ijmsa.20170602.17},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20170602.17},
  abstract = {A full-Heusler alloy Ti2NiGa have been investigated by first-principles calculations. The electronic structures and magnetic properties have been obtained. The compound is predicted to be a new half-metal ferrimagnet. The calculations show that there is an energy gap in the minority spin of the band structures, whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. This is the obvious feature of a half-metal. The compound has a total magnetic moment of 3.0 µB per unit cell on first-principles calculations which is in excellent agreement with the Slater–Pauling (SP) rule. The magnetic moments of Ti (A) atom and Ti (B) atoms are different. This difference comes from different atom coordination surroundings of Ti (A) and Ti (B) atoms in crystal structure.},
 year = {2017}
}

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TY  - JOUR
T1  - A First-Principles Study of a New Heusler Alloy
AU  - Chen Chen
AU  - Jingbo Ren
AU  - Zhenguo Wang
AU  - Lei Feng
AU  - Wufeng Jiang
AU  - Suju Hao
Y1  - 2017/03/09
PY  - 2017
N1  - https://doi.org/10.11648/j.ijmsa.20170602.17
DO  - 10.11648/j.ijmsa.20170602.17
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 108
EP  - 111
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20170602.17
AB  - A full-Heusler alloy Ti2NiGa have been investigated by first-principles calculations. The electronic structures and magnetic properties have been obtained. The compound is predicted to be a new half-metal ferrimagnet. The calculations show that there is an energy gap in the minority spin of the band structures, whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. This is the obvious feature of a half-metal. The compound has a total magnetic moment of 3.0 µB per unit cell on first-principles calculations which is in excellent agreement with the Slater–Pauling (SP) rule. The magnetic moments of Ti (A) atom and Ti (B) atoms are different. This difference comes from different atom coordination surroundings of Ti (A) and Ti (B) atoms in crystal structure.
VL  - 6
IS  - 2
ER  -

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Author Information

Chen Chen

North China University of Science and Technology Qian'an College, Tangshan, China
Jingbo Ren

North China University of Science and Technology Qian'an College, Tangshan, China
Zhenguo Wang

North China University of Science and Technology Qian'an College, Tangshan, China
Lei Feng

North China University of Science and Technology Qian'an College, Tangshan, China
Wufeng Jiang

North China University of Science and Technology Metallurgy and Energy College, Tangshan, China
Suju Hao

North China University of Science and Technology Metallurgy and Energy College, Tangshan, China

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Plain Text BibTeX RIS

APA Style

Chen Chen, Jingbo Ren, Zhenguo Wang, Lei Feng, Wufeng Jiang, et al. (2017). A First-Principles Study of a New Heusler Alloy. International Journal of Materials Science and Applications, 6(2), 108-111. https://doi.org/10.11648/j.ijmsa.20170602.17

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ACS Style

Chen Chen; Jingbo Ren; Zhenguo Wang; Lei Feng; Wufeng Jiang, et al. A First-Principles Study of a New Heusler Alloy. Int. J. Mater. Sci. Appl. 2017, 6(2), 108-111. doi: 10.11648/j.ijmsa.20170602.17

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AMA Style

Chen Chen, Jingbo Ren, Zhenguo Wang, Lei Feng, Wufeng Jiang, et al. A First-Principles Study of a New Heusler Alloy. Int J Mater Sci Appl. 2017;6(2):108-111. doi: 10.11648/j.ijmsa.20170602.17

Copy | Download

@article{10.11648/j.ijmsa.20170602.17,
  author = {Chen Chen and Jingbo Ren and Zhenguo Wang and Lei Feng and Wufeng Jiang and Suju Hao},
  title = {A First-Principles Study of a New Heusler Alloy},
  journal = {International Journal of Materials Science and Applications},
  volume = {6},
  number = {2},
  pages = {108-111},
  doi = {10.11648/j.ijmsa.20170602.17},
  url = {https://doi.org/10.11648/j.ijmsa.20170602.17},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20170602.17},
  abstract = {A full-Heusler alloy Ti2NiGa have been investigated by first-principles calculations. The electronic structures and magnetic properties have been obtained. The compound is predicted to be a new half-metal ferrimagnet. The calculations show that there is an energy gap in the minority spin of the band structures, whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. This is the obvious feature of a half-metal. The compound has a total magnetic moment of 3.0 µB per unit cell on first-principles calculations which is in excellent agreement with the Slater–Pauling (SP) rule. The magnetic moments of Ti (A) atom and Ti (B) atoms are different. This difference comes from different atom coordination surroundings of Ti (A) and Ti (B) atoms in crystal structure.},
 year = {2017}
}

Copy | Download

TY  - JOUR
T1  - A First-Principles Study of a New Heusler Alloy
AU  - Chen Chen
AU  - Jingbo Ren
AU  - Zhenguo Wang
AU  - Lei Feng
AU  - Wufeng Jiang
AU  - Suju Hao
Y1  - 2017/03/09
PY  - 2017
N1  - https://doi.org/10.11648/j.ijmsa.20170602.17
DO  - 10.11648/j.ijmsa.20170602.17
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 108
EP  - 111
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20170602.17
AB  - A full-Heusler alloy Ti2NiGa have been investigated by first-principles calculations. The electronic structures and magnetic properties have been obtained. The compound is predicted to be a new half-metal ferrimagnet. The calculations show that there is an energy gap in the minority spin of the band structures, whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. This is the obvious feature of a half-metal. The compound has a total magnetic moment of 3.0 µB per unit cell on first-principles calculations which is in excellent agreement with the Slater–Pauling (SP) rule. The magnetic moments of Ti (A) atom and Ti (B) atoms are different. This difference comes from different atom coordination surroundings of Ti (A) and Ti (B) atoms in crystal structure.
VL  - 6
IS  - 2
ER  -

Copy | Download