Department of Magnetic Reseach Seminar
Microsoft Teams
Density Functional Theory study of electronic structure and optical properties of YGa2
dr Mane Sahakyan
Oddział Badań Magnetyków INTiBS PAN we Wrocławiu
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Streszczenie:
Employing the projector augmented wave (PAW) method with the Generalized Gradient Approximation (GGA), we have investigated the electronic band structure, dielectric and optical properties of YGa2, crystallizing in the hexagonal AlB2-type structure with space group P6/mmm. Noticeable anisotropy in YGa2 has been observed in the frequency-dependent dielectric functions and other optical quantities for the photon waves polarized along the c-axis and ab-plane. On the basis of a comparison of electronic band structure and optical spectra, we have interpreted the spectrum structures as the results of the intra-band and inter-band transitions for energies below 15 eV and the core level excitations for energies beyond 22 eV. We have found several similarities of the optical properties to those of superconducting MgB2 but clear distinctions to those of non-superconducting AlB2.
