Equilibrium properties of transition metal aluminides

In this work are studied the band structure and Fermi surfaces of the transition metal aluminides MnAl, FeAl, CoAl, NiAl and CuAl, in the ordered B2 (CsCl) structure, by means of first-principles spin-polarized scalar relativistic calculations. The ground state of MnAl is controversial, and it has been reported as the L10 (fct) structure, with a moment of 2.0μB on the Mn atom [2]. The present calculations indicate that ferromagnetic MnAl and FeAl are stable in the ordered B2 (CsCl) structure. The magnetic moments on the Mn and Fe atoms are 1.87μB and 0.80μB, respectively, and increase with lattice expansion. CoAl, NiAl and CuAl are nonmagnetic, and CoAl has the smallest unit cell volume and the largest bulk modulus in this series.