First-Principle Calculation of Electronic Structures and Magnetic Properties of Heusler Alloys Co2ZrPb and Zr2MnBa

Using first-principle method of density functional theory (DFT), we have investigated the underlying mechanism related to the electronic and magnetic properties of novel full Heusler alloys Co2ZrPb and Zr2MnB. Our results show that compound Zr2MnB is a nonmagnetic semiconductor whereas Co2ZrPb is half metallic a magnetic moment of 2 μB per formula unit. It exhibits a large spin gap of 0.334 eV for equilibrium lattice constant and has excellent half-metallic ferrimagnetism with 100% spin polarization at the Fermi level. The half-metallicity of Co2ZrPb is stable against lattice change of −2.6 to 0.83%. The Co-based Heusler alloys are expected to be ideal candidates for spintronic devices.