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Electronic structure, magnetic and optical properties of the Ti2RuAl full-Heusler compound by a first-principles study

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  • Nazmiye Kervan

    (Eskişehir Technical University)

Abstract

Using the first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA), Ti2RuAl full-Heusler compound is studied. The electronic structure, magnetic, and optical properties of Ti2-based full Heusler compound Ti2RuAl are calculated and analyzed using the Wien2k package. The CuHg2Ti-type structure is found to be more favorable than the AlCu2Mn-type structure for this compound. The Ti2RuAl Heusler compound exhibits a ferrimagnetic half-metallic behavior with the total magnetic moment of 1 µB at the equilibrium lattice constant 6.24 Å. The total magnetic moment of Ti2RuAl is in agreement with the Slater-Pauling rule mtot = ztot–18 and hence has integral magnetic moments which is due to 100% spin polarization at Fermi energy. Ti2RuAl has an energy gap in the spin-down channel of 0.229 eV. This compound keeps a 100% of spin polarization for lattice constant change in the range of 5.8–6.5 Å. The Curie temperature of Ti2RuAl is estimated to be 451 K using the mean field approximation (MFA). In addition, optical properties like dielectric function, reflectivity, energy loss function, absorption coefficient, and optical conductivity are calculated. Graphical abstract

Suggested Citation

  • Nazmiye Kervan, 2023. "Electronic structure, magnetic and optical properties of the Ti2RuAl full-Heusler compound by a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(7), pages 1-10, July.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:7:d:10.1140_epjb_s10051-023-00570-7
    DOI: 10.1140/epjb/s10051-023-00570-7
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