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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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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.

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Data availability statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The datasets generated during the current study are available from the corresponding author on reasonable request.].

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  1. Department of Physics, Science Faculty, Eskişehir Technical University, 26470, Eskişehir, Türkiye

    Nazmiye Kervan

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Kervan, N. Electronic structure, magnetic and optical properties of the Ti2RuAl full-Heusler compound by a first-principles study. Eur. Phys. J. B 96, 106 (2023). https://doi.org/10.1140/epjb/s10051-023-00570-7

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