Structural, Electronic, And Magnetic Properties Of Quaternary Heusler Crzrcoz Compounds: A First-Principles Study*

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 CrZrCoZalloys 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 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 CrZrCoZby 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 CrZrCoZalloys are promising candidates in spintronic applications in future.