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Investigations on exchange interactions and Curie temperatures of Zr2CoZ compounds by using first-principles and Monte Carlo calculations

Wei, Xiao-Ping and Gao, Peifeng and Zhang, Ya-Ling and Zhang, Hongbin (2019):
Investigations on exchange interactions and Curie temperatures of Zr2CoZ compounds by using first-principles and Monte Carlo calculations.
477, In: Journal of Magnetism and Magnetic Materials, Elsevier Science Publishing, pp. 190-197, ISSN 03048853, DOI: 10.1016/j.jmmm.2019.01.051,
[Online-Edition: https://doi.org/10.1016/j.jmmm.2019.01.051],
[Article]

Abstract

We systematically study the electronic and magnetic properties of Zr2CoZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) compounds by using the first-principle calculations, and further focus on exploring their exchange interactions and Curie temperatures. Results exhibit that Zr2CoGa, Zr2CoIn and Zr2CoTl compounds show a high spin polarization. Moreover, the Heisenberg calculations imply that the Zr(A)-Zr(B), Zr(A)-Zr(A) and Zr(A)-Co(C) exchanges in interactions significantly affect the Curie temperature. In contrast, the Zr(B)-Zr(B), Zr(B)-Co(C) and Co(C)-Co(C) exchanges almost are limited to 15 meV in all cases. Based on these calculated exchange coupling parameters, Curie temperatures are evaluated by adopting the mean field approximation and Monte Carlo simulation, it is found that the Curie temperatures of Zr2CoZ (Z = Al, Ga, In, Tl, Sn, Pb) are noticeably higher than room temperature, indicating that they are promising candidates for spintronics applications.

Item Type: Article
Erschienen: 2019
Creators: Wei, Xiao-Ping and Gao, Peifeng and Zhang, Ya-Ling and Zhang, Hongbin
Title: Investigations on exchange interactions and Curie temperatures of Zr2CoZ compounds by using first-principles and Monte Carlo calculations
Language: English
Abstract:

We systematically study the electronic and magnetic properties of Zr2CoZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) compounds by using the first-principle calculations, and further focus on exploring their exchange interactions and Curie temperatures. Results exhibit that Zr2CoGa, Zr2CoIn and Zr2CoTl compounds show a high spin polarization. Moreover, the Heisenberg calculations imply that the Zr(A)-Zr(B), Zr(A)-Zr(A) and Zr(A)-Co(C) exchanges in interactions significantly affect the Curie temperature. In contrast, the Zr(B)-Zr(B), Zr(B)-Co(C) and Co(C)-Co(C) exchanges almost are limited to 15 meV in all cases. Based on these calculated exchange coupling parameters, Curie temperatures are evaluated by adopting the mean field approximation and Monte Carlo simulation, it is found that the Curie temperatures of Zr2CoZ (Z = Al, Ga, In, Tl, Sn, Pb) are noticeably higher than room temperature, indicating that they are promising candidates for spintronics applications.

Journal or Publication Title: Journal of Magnetism and Magnetic Materials
Volume: 477
Publisher: Elsevier Science Publishing
Uncontrolled Keywords: Heusler compounds, Magnetic properties, Electronic structure, Exchange interaction, Curie temperature
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 28 Feb 2019 08:09
DOI: 10.1016/j.jmmm.2019.01.051
Official URL: https://doi.org/10.1016/j.jmmm.2019.01.051
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