FeMnRuIn 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.166, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.166
  • Ankara Yıldırım Beyazıt Üniversitesi Adresli: Evet

Özet

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