Abstract
The structural and magnetic properties of the binary Mn8Ga5 are investigated experimentally and by using density functional theory for the first time. Total energy arguments based on electronic structure calculations predict a Cu9Al4-type structure (P4¯3m) rather than the previously suggested Zn8Cu5-type structure. The most stable ordered atomic configuration strongly resembles that of the layered tetragonal L10 structure. Our results suggest that the high temperature σ2 and σ3 phases only differ in the degree of atomic order without change in crystal symmetry. Ferrimagnetic order with a magnetization that is highly sensitive to antisite-type atomic disorder is predicted and confirmed experimentally.
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