FeMnRuIn QUATERNARY HEUSLER ALLOY ELECTRONIC, MAGNETIC AND OPTICAL EXAMINATION WITH DFT

In this study FeMnRuIn quaternary Heusler compounds structural, magnetic<br>electronic and optic characterization examinated. The compound has a cubic<br>structure form like LiMgPdSn (F-43m) and belongs to space group 216 . Wyckoff<br>coordinates of compound is (0,0,0)/(0.25,0.25,0.25)/(0.5,0.5,0.5)/(0.75,0.75,0.75)<br>and its in line with literature. Density Functional Theory (DFT) calculations were<br>performed with the Vienna Ab initio Simulation Package (VASP) program with<br>GGA-PBE approach.. The lattice constant parameter of the optimized unit cell of<br>the FeMnRuIn compound was obtained as 6.1444 Å. SCF convergence and<br>Planewave cutoff energy parameters 1x10-4 eV and 500 eV respectively.<br>Ferromagnetic (-28.213993 eV) and non-magnetic (-27.086224 eV) volume-energy<br>values of the compound were calculated and ferromagnetic calculations showed that<br>it was more stable compared to the non-magnetic case. The total magnetization of<br>the compound is 1.9977 μb and when the majority and minority band structure is<br>examined, the band gap is clearly observed and a semi-metallic feature is<br>determined. The band gap at the Fermi level is calculated as 0,3495 eV. In the<br>density of states (DOS) graph, spin polarized feature was observed at the fermi<br>level. The spin polarization of the compound is calculated as %100 and the curie<br>temperature is 8725 K. Finally compounds dielectric function ε (ω), reflectivity R<br>(ω), refractive index n (ω), absorption index (k), conductivity optical behaviours<br>examinated. This experimental values shows the compound is a good candidate for<br>novel spintronic devices and applications.<br>