Abstract
Using density functional theory, the structural, magnetic and electronic properties for Fe100−xGex (x = 12.5–25 at.%) with A2, B2, D03, L12, and D019 structures were studied. Based on the total energy calculation, the phase diagram was plotted as a function of Ge concentration. In agreement with the experimental results, the following sequences of phase transitions were observed: A2→B2→D03 (12.5 ≤ x < 18.75 at.%), A2→B2→D019→ D03 (x = 18.75 at.%), and A2 → B2 → D019 → L12 → D03 (x ≥ 21.875 at.%). It was shown that D019 and L12 structures in the range of 24 ≤ x ≤ 25.6 at.% demonstrate a complex competitive behavior between ferromagnetic and antiferromagnetic magnetic exchange interactions.
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