FeMnRuSi Quaternary Heusler Alloy Electronic, Magnetic and Optical Examination with DFT

In this study, we investigated the structural, electronic and magnetic properties of<br>FeMnRuSi quaternary Heusler family compound. The electronic magnetic and<br>structural characterization of the compound was investigated with the Vienna Ab<br>initio Simulation Package (VASP) program. The investigations were carried out in<br>the 216 space group with cubic structure (F-43m) symmetry similar to the<br>LiMgSnPd family as mentioned in the literature. Wyckoff positions of compounds<br>unit cell coordinates 0,0,0/0.25, 0,25, 0,25/0.5, 0.5, 0.5/0.75, 0.75,0.75 The<br>properties of the compound studied with the GGA-PBE approach were realized with<br>a SCF convergence of 1x10-4<br><br>eV and a cutoff energy of 500 eV. The volume of the<br><br>optimized unit cell of the compound is 191.023809 a.u3<br><br>. and its properties were<br>studied with the obtained lattice parameter 5.7592 Å. Ferromagnetic (FM) and<br>nonmagnetic (NM) calculations of the compound were performed with<br>10x10x10x10 kpoint and it compound is more optimized in the FM state compared<br>to the NM state. The total magnetization of the compound is 2.9985 μb and its band<br>structure and density of states are analyzed. The band gap at the fermi level is<br><br>observed and found to be 0,2025 eV. The compound have shown us the Half-<br>metallic character and the values at the fermi level in the density of states graph also<br>confirm this data. The spin-polarized ratio of the compound %100 and showed that<br>it can be used in high yields in semi-metallic applications. Finally compounds<br>dielectric function ε (ω), reflectivity R (ω), refractive index (n), absorption index<br>(k), conductivity (sig) optical behaviours examinated. According to all these results,<br>the compound is suitable for use in spintronic devices that are frequently used today<br>Keywords: DFT, Spintronics, Magnetizm, Quaternary Heusler alloys, Optics