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

Wei, Xiao-Ping; Gao, Peifeng; Zhang, Yaling; Zhang, Hongbin

doi:10.1016/j.jmmm.2019.01.051

Cited by 8 publications

(2 citation statements)

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“…The convergence of the total energy is set to be better than 10 −8 Hartree together with that of the density better than 10 −6 in internal unit of the code, more details can be found in Ref. [50]. Heisenberg exchange coupling parameters can be obtained by the spin-polarized relativistic Korringa-Kohn-Rostoker package Munich SPRKKR.…”

Section: Calculation Detailsmentioning

confidence: 99%

“…[46][47][48] Accordingly, the half-metallicity is also observed in Zr 2 CoZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) alloys. [49][50][51] Therefore, it is worth to explore whether the quaternary Heusler alloys with Cr, Zr, and Co elements still have the half-metallicity and high Curie temperature or other fancy properties. In this paper, we systematically study the structural, electronic, and magnetic properties together with exchange interactions and Curie temperatures of CrZrCoZ (Z = Al, Ga, In, Tl, Si, Pb) quaternary Heusler alloys.…”

Section: Introductionmentioning

confidence: 99%

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Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study*

et al. 2020

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Using the first-principles calculations, we study the structural, electronic, and magnetic properties along with exchange interactions and Curie temperatures for CrZrCoZ (Z = Al, Ga, In, Tl, Si, Pb) quaternary Heusler alloys. The results show that the CrZrCoZ alloys are half-metallic ferrimagnets, and their total spin magnetic moments, which are mainly carried by the Cr atom, obey the Slater–Pauling rule. Analysis of local density of states confirms that the exchange splitting between eg and t2g states leads to the formation of half-metallic gap. According to the calculated Heisenberg exchange coupling parameters, it is found that the Cr(A)–Cr(A) and Cr(A)–Zr(B) exchanges dominate the appearance of ferrimagnetic states in CrZrCoZ (Z = Al, Ga, In, Tl, Pb) alloys, and it is the Cr(A)–Zr(B) and Zr(B)–Zr(B) exchanges for CrZrCoSi alloy. Finally, we estimate the Curie temperatures of CrZrCoZ by using mean-field approximation, it is found that the CrZrCoZ (Z = Al, Ga, In, Tl, Pb) alloys have noticeably higher Curie temperatures than room temperature. So, we expect that the CrZrCoZ alloys are promising candidates in spintronic applications in future.

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Section: Calculation Detailsmentioning

confidence: 99%