First-principles investigation of structural and magnetic disorder in CuNiMnAI and CuNiMnSn Heusler alloys

摘要

Two quaternary Heusler alloys, equiatomic CuNiMnAI and CuNiMnSn, are studied using density functional theory to understand their tendency for atomic disorder on the lattice and the magnetic effects of disorder. Disordered structures with antisite defects of atoms of the same and different sublattices are considered, with the level of atomic disorder ranging from 3% to 25%. Formation energies and magnetic moments are calculated relative to the ordered ground state and combined with a simple thermodynamical model to estimate temperature effects. We predict the relative levels of disordering in the two equiatomic alloys with good correlation to experimental x-ray diffraction results. The effect of swaps involving Mn is also discussed.