Evolution of the electronic structure and optical spectra of intermetallides DyNi5 − x Cu x under changes of concentration

Abstract

Spin-polarization calculations of the electronic structure of intermetallic compounds DyNi5 − x Cu x (x = 0, 1, 2) are performed in the local spin density approximation with strong electron correlations in the 4 f shell of a rare-earth ion taken into account (the LSDA + U). Spectral properties of these materials are studied by the optical ellipsometry method in the wavelength range of 0.22–16 μm. It is established that the optical absorption spectra are significantly modified upon partial substitution of nickel by copper atoms. The experimental dispersion dependences of optical conductivity in the region of interband light absorption are interpreted on the basis of calculations of electronic state densities.