In this paper experimentally measured optical properties of intermetallic ternary compounds DyRhSn and HoRhSn are reported together with the spin-polarized calculations of the electronic structure within DFT+U method, accounting for electronic correlation effects in the 4f shell of Dy and Ho. A number of spectral and electronic characteristics are determined. The performed calculations allow one to qualitatively interpret the energy dependencies of the interband optical conductivity extracted from experimental ellipsometry measurements. Electronic structure calculationsTheoretical investigation of the electronic structure was carried out within the DFT + U method [17], for a recent review, see [18]. The values of direct Coulomb U = 5.9 eV

This paper presents the results of investigations of the electronic structure and optical properties of the GdSn1.1Ge0.9 and TbSn1.1Ge0.9 compounds. Employing the local spin density approximation accounting for strong electronic correlations in the 4f‐shell of rare‐earth ions, that is the LSDA + U method, we carry out the spin‐polarized calculations of band structure. In a broad range of wavelengths the optical constants of the compounds are measured by an ellipsometry method. A number of spectral and electronic characteristics are calculated. Based on the calculated density of states the structural features of optical conductivity for the investigated intermetallic compounds are interpreted in the region of interband absorption.

In this study, the ab initio and experimental results for RCuGe ternary intermetallics were reported for R = Tb, Dy, Ho, Er. Our theoretical calculations of the electronic structure, employing local spin density approximation accounting for electron–electron correlations in the 4f shell of Tb, Dy, Ho, Er ions were carried in DFT+U method. The optical properties of the RCuGe ternary compounds were studied at a broad range of wavelengths. The spectral and electronic characteristics were obtained. The theoretical electron densities of states were taken to interpret the experimental energy dependencies of the experimental optical conductivity in the interband light–absorption region. From the band calculations, the 4f shell of the rare-earth ions was shown to provide the major contribution to the electronic structure, magnetic and optical properties of the RCuGe intermetallics. The accounting for electron–electron correlations in Tb, Dy, Ho, Er resulted in a good agreement between the calculated and experimental magnetic and optical characteristics.

Electronic, structural, optical, and magnetic properties of the Mn100−xGex alloys for x = 20, 25, and 30 are investigated near a tetragonal–orthorhombic structural phase transition. In the electronic structure calculations, the ferrimagnetic ground state is found which is in excellent agreement with the experimental observation of magnetic properties. The calculations reveal that the main contribution to the optical absorption is associated with the electronic transitions in the system of 3d manganese bands, these states significantly change near the Fermi energy. The optical conductivity of the alloys is also transformed with an increase of the low‐energy absorption values near structural phase transition due to the enhanced electronic transitions. Among different compositions of the studied Mn–Ge, the highest magnetization is observed for Mn70Ge30 whereas highest coercivity is observed for the Mn75Ge25 alloy. High coercivity can be ascribed to the highest magneto‐crystalline anisotropy of the sample whereas high magnetization of Mn70Ge30 can be due to the presence of a hexagonal ferromagnetic phase with higher magnetization. The effect of Mn–Ge composition on the structural phase transition and its relationship with the electronic structure, optical, and magnetic properties may allow for better designing of new Heusler alloys for various customized applications.