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Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study
魏小平, 曹铁义, 孙小伟, 高强, 高配峰, 高治磊, 陶小马
2020 (7):
77105-077105.
doi: 10.1088/1674-1056/ab969b
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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