A Novel Theoretical Prediction of Electronic Structure, Phase Stability, and Half-Metallic Ferromagnetic Behavior of New Quaternary RhFeTiZ (Z = Al, Si) Heusler Alloys
The structural, electronic, and magnetic properties of new quaternary RhFeTiZ (Z = Al, Si) Heusler alloys were investigated, using the first-principle full-potential linearized-augmented plane wave (FP-LAPW) method with both generalized gradient approximation with Hubbard term U (GGA + U) and GGA + U plus modified Beck–Johnson (GGA + U + mBJ) exchange potentials. The RhFeTiZ (Z = Al, Si) compounds are stable in the ferromagnetic type I structure. The electronic and magnetic properties of RhFeTiZ (Z = Al, Si) compounds were calculated with GGA + U and improved with GGA + U + mBJ potential in the stable type I structure. We found that RhFeTiAl is a conventional semiconductor for both GGA + U and GGA + U + mBJ potential, whereas the RhFeTiSi is a nearly half-metallic for GGA + U and exhibits a half-metallic ferromagnetic behavior with spin polarization of 100 % for GGA + U + mBJ potential. The total magnetic moments are 0 and 1 μ B for RhFeTiAl and RhFeTiSi, respectively, which are in agreement with the Slater–Pauling rule. Therefore, the RhFeTiSi seems to be a potential candidate for spintronic applications.
KeywordsElectronic structures Half-metallicity New RhFeTiZ (Z = Al Si) Heusler alloys Spintronics
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