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

• Published in: Chinese physics B 2020-07, Vol.29 (7), p.77105
• Main Authors: Wei, Xiao-Ping, Cao, Tie-Yi, Sun, Xiao-Wei, Gao, Qiang, Gao, Peifeng, Gao, Zhi-Lei, Tao, Xiao-Ma
• Format: Article
• Language: English
• ISSN: 1674-1056
• 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 CrZrCo Z ( Z = Al, Ga, In, Tl, Si, Pb) quaternary Heusler alloys. The results show that the CrZrCo Z 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 e g and t 2g 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 CrZrCo Z ( 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 CrZrCo Z by using mean-field approximation, it is found that the CrZrCo Z ( Z = Al, Ga, In, Tl, Pb) alloys have noticeably higher Curie temperatures than room temperature. So, we expect that the CrZrCo Z alloys are promising candidates in spintronic applications in future.