Electronic and Magnetic Properties of Li1.5Mn0.5As Alloys in the Cu2Sb Structure

We investigated two formula-units of Li1.5Mn0.5As alloys, such as Li3MnAs2, in the Cu2Sb crystal structure using an ab-initio algorithm. By interchanging Mn with each Li located at different positions of the Li4As2 unit cell, four separate alloys are formed. At the optimized lattice constant, two of these alloys are predicted to be ferromagnetic metals and the other two are half metals. The possibility of half metallicity in the first two is also explored. Both the modified Slater-Pauling-Kubler rule and the ionic model can characterize the magnetic moments of the half metals.