Представлены результаты расчета электронных спектров, а также исследования оптических свойств бинарных соединений Mn 70 Al 30 и Mn 80 Al 20 со структурой β-Mn. Энергетические зависимости вычисленных плотностей электронных состояний, имеющих высокие значения на уровне Ферми, определяются широкими зонами, связанными с 3 d -электронами марганца. На основе рассчитанных электронных структур проведен анализ экспериментальных спектров оптических проводимостей сплавов в области квантового поглощения света. По результатам исследований оптических свойств в инфракрасном диапазоне спектра определен ряд характеристик электронов проводимости.

Results of investigations of the electronic structure and optical properties of Gd5Sb3 and Gd5Ge2Sb compounds are presented. Calculations of band spectra were carried out in frame of local density approximation with a correction for strong correlation effects in 4f shell of rare-earth ion (DFT+U+SO method). Optical constants of these materials were measured by ellipsometric technique in wide wavelength interval. Energy dependencies of a number of spectral parameters were determined. The nature of quantum light absorption is discussed on the base of comparative analysis of the experimental and calculated spectra of optical conductivity.

Results of investigations of electronic structure and optical properties of GdFeAl and GdFeSi compounds are presented. Spin-plarized density of states and interband optical conductivity spectra were calculated in frame of DFT+U technique with a correction for strong correlation effects in 4f shell of Gd. Optical properties were measured by ellipsometric technique in wavelength interval of 0.22 – 16 μm. Nature of quantum light absorption is discussed on the base of comparative analysis of experimental and calculated spectra. It is shown that main features of frequency dependencies of the optical conductivity are interpret qualitatively by the calculated density of electronic states.

Investigations of electronic structure and optical properties of DyFe2Si2 compound have been carried out. Calculations of the band structure were made with employing local electron density approximation with correction for strong electron correlation effects in the 4f-shells of rare earth metal (GGA+U method). Optical properties were studied by ellipsometric technique in wide wavelength interval. A number of spectral and electronic characteristics were determined. It is shown that the optical conductivity of the compound in interband transitions range is interpreted satisfactorily by means of the density of states calculations.

Electronic structure and optical properties of the FeAl2 intermetallic compound are investigated. Spin-polarized calculations of the electronic structure were carried out, magnetic moments of the atoms were determined. Optical properties of the compound were measured by ellipsometric technique in spectral interval 0.22 – 15 μm. It is shown that the experimental optical conductivity is satisfactory interpreted on the base of the calculated density of electronic states.

The electronic structure and optical properties of the binary intermetallic compound FeSb2 have been studied. The band structure was calculated in the local density approximation, which showed the existence of a narrow ~0.3 eV gap in the energy spectrum of this material. The spectral characteristics were studied by ellipsometric method in the wavelength range of 0.22-18 μm. It is shown that the experimental optical conductivity of the compound in the region of interband transitions is satisfactorily interpreted in the framework of the calculations of the density of electronic states. The work was performed as part of the state assignment of the Ministry of Education and Science of the Russian Federation (theme Electron, N AAAA-A18-118020190098-5) with partial support from the Russian Foundation for Basic Research (project N 17-52-45056).

AbstractThe investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.