Abstract
Using spin-polarized GGA combined with TB-mBJ approach and Monte Carlo simulation, we systematically explore the electronic and magnetic properties of cubic Al1-xSixFe2Ge (x = 0, 0.25, 0.50, 0.75, and 1) compounds. Structural optimization in the ferromagnetic and ferrimagnetic state proves that the AlFe2Ge alloy is ferrimagnetic with an enhanced lattice constant of 3.6075 Å. Elastic constants and related mechanical quantities such as bulk modulus B, Zener anisotropy factor A and Cauchy pressure Cp were calculated. The calculated total magnetic moments decrease with increasing Si concentration. The total magnetic moments of AlFe2Ge and SiFe2Ge compounds are fully compatible with the Slater-Pauling rule. The results show that the studied compound has remarkable properties such as high magnetic entropy at low temperature 40 J.kg−1.K−1, metallicity and ferrimagnetism. Noting that ferrimagnetic compound is more suitable for spintronic devices than the ferromagnetic compound due to its lower leakage fields and favorable robustness of magnetism.
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