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

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Doğruer S.

türk fizik derneği 41, Muğla, Türkiye, 1 - 05 Eylül 2025, ss.165, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.165
  • Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet

Özet

In this study, we investigated the structural, electronic and magnetic properties of
FeMnRuSi quaternary Heusler family compound. The electronic magnetic and
structural characterization of the compound was investigated with the Vienna Ab
initio Simulation Package (VASP) program. The investigations were carried out in
the 216 space group with cubic structure (F-43m) symmetry similar to the
LiMgSnPd family as mentioned in the literature. Wyckoff positions of compounds
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
properties of the compound studied with the GGA-PBE approach were realized with
a SCF convergence of 1x10-4

eV and a cutoff energy of 500 eV. The volume of the

optimized unit cell of the compound is 191.023809 a.u3

. and its properties were
studied with the obtained lattice parameter 5.7592 Å. Ferromagnetic (FM) and
nonmagnetic (NM) calculations of the compound were performed with
10x10x10x10 kpoint and it compound is more optimized in the FM state compared
to the NM state. The total magnetization of the compound is 2.9985 μb and its band
structure and density of states are analyzed. The band gap at the fermi level is

observed and found to be 0,2025 eV. The compound have shown us the Half-
metallic character and the values at the fermi level in the density of states graph also
confirm this data. The spin-polarized ratio of the compound %100 and showed that
it can be used in high yields in semi-metallic applications. Finally compounds
dielectric function ε (ω), reflectivity R (ω), refractive index (n), absorption index
(k), conductivity (sig) optical behaviours examinated. According to all these results,
the compound is suitable for use in spintronic devices that are frequently used today
Keywords: DFT, Spintronics, Magnetizm, Quaternary Heusler alloys, Optics