Research Information System
Türk Fizik Derneği 41, Muğla, Turkey, 1 - 05 September 2025, pp.169, (Summary Text)
CoRuXAl(X=Mo, Tc, Re) quaternary heusler alloys electronic and magnetic properties
examinate with Density Functional Theory (DFT) and Effective Field Theory (EFT).
Structures have a 216 space group family like LiMgPdSn and f-43m symmetry. Wyckoff
positions in the unit cell are based on studies in the literature utilized with the form
(0,0,0)/(0.25,0.25,0.25)/(0.5,0.5,0.5)/(0.75,0.75,0.75). According to unit cell structures
optimization lattice parameters of CoRuXAl(X=Mo, Tc, Re) alloys obtained 6.0350 Å,
5.9637 Å, 5.9868 Å respectively. EFT DFT and total magnetization calculations were
made according to the optimization data of the alloys. CoRuXAl(X=Mo, Tc, Re) alloys
and total magnetization obtained 1.9807 , 1.0552 and 1.0121
respectively. Most contribution of this total magnetizations CoRuXAl(X=Mo, Tc, Re)
alloys originated of Co atoms with value of 1.451 (%73), 1.098 (%96) and
1.041 (%97) respectively. Birch–Murnaghan equation of state is used frequently
while getting volume equilibirium, and that parameter is obtained for CoRuXAl(X=Mo,
Tc, Re) alloys 219.8107 (a.u.3), 212.1100 (a.u.3) and 214.5858 (a.u.3) respectively. As a
result of Ferromagnetic and Nonmagnetic calculations, the curie temperatures of
CoRuXAl(X=Mo, Tc, Re) alloys were found 1840, 953, 853 K
respectively. Bandstructure energy gaps and density of states have been calculated
optimized volume-energy parameters. When the band structures are examined, the state
lines for one spin state are found in both the valence and conduction bands and show
metallic character, while a gap is observed at the Fermi level in the other band state. The
bandgaps of CoRuXAl(X=Mo, Tc, Re) alloys 0,1249 eV, 0,30811 eV and 0,2236 eV
respectively. Hysteresis graphics obtained with EFT calculations. These alloys can be
good candidade for spintronic applications. The results obtained are in agreement with
the literatüre values.