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 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.