Ab initio study of structural, electronic and magnetic properties of the new full Heusler alloys Co2ZrZ (Z = Pb, Bi, As).

• The calculations of the structural, electronic, and magnetic properties of new full Heusler alloys Co 2 ZrZ (Z = Pb, Bi, As) were performed. • The most stable structure of these compounds is Cu 2 MnAl with the L2 1 structure. • The majority and minority of DOS show that the Co 2 ZrPb compound has half-metallic nature with a band gap of 0.33 eV. • The band structure and DOS of Co 2 ZrBi and Co 2 ZrAs compounds exhibit ferromagnetic metallic nature of alloys. In this paper, the calculations of the structural, electronic, and magnetic properties of new full Heusler Co 2 ZrZ (Z = Pb, Bi, As) alloys were investigated within the framework of the density functional theory (DFT). Calculations were performed using the Quantum-Espresso package and ultrasoft pseudopotential, based on generalized-gradient approximation (GGA) as the exchange–correlation potential. Using ab initio calculations, properties such as equilibrium lattice constants (a 0), bulk modulus (B), electronic band structures, majority and minority of density of states (DOS), as well as the total and atomic magnetic moments of these new compounds were calculated. The results show that the most stable structure of these compounds is the Cu 2 MnAl phase with a L2 1 crystal structure. The calculation of the electronic band structure and the majority and minority of DOS show that the Co 2 ZrPb compound has half-metallic nature with a band gap of 0.33eV. However, based on the band structure and total and partial DOS, the Co 2 ZrBi and Co 2 ZrAs compounds exhibit ferromagnetic metallic nature. In addition, the calculation of the magnetic properties indicates that the Co 2 ZrPb has a total magnetic moment of 2µ B , which follows the Slater-Pauling (SP) rule. [ABSTRACT FROM AUTHOR]