Theoretical investigation of TbNi_{5-x}Cu_x optical properties

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_{5-x}Cu_x series. In the frame of LSDA+U calculations electronic structure for x=0,1,2 and on top of that optical conductivities were calculated. Disorder effects of Ni for Cu substitution on a level of LSDA+U densities of states (DOS) were taken into account via averaging over all possible Cu ion positions for given doping level x. Gradual suppression and loosing of structure of optical conductivity at 2 eV together with simultaneous intensity growth at 4 eV correspond to increase of Cu and decrease of Ni content. As reported before [Knyazev et al., Optics and Spectroscopy 104, 360 (2008)] plasma frequency has non monotonic doping behaviour with maximum at x=1. This behaviour is explained as competition between lowering of total density of states on the Fermi level N(E_F) and growing of number of carriers. Our theoretical results agree well with variety of recent experiments.Comment: 4 pages, 3 figure

Optical spectroscopy and electronic structure of the GdCux compounds (x = 1, 2, 5)

Optical properties of the GdCu, GdCu2, and GdCu5 compounds with various crystal lattices have been investigated using ellipsometry in a spectral range of 0. 22-16 μm. Theoretical calculations of the electronic structure of these intermetallic compounds have been performed in the approximation of local electron density with the correction for strong electron correlations in a 4f shell of gadolinium ions. Based on the results of calculations, the interpretation of experimental spectra of interband optical conductivity has been proposed. The plasma and relaxation frequencies of conduction electrons have been determined. © 2013 Pleiades Publishing, Ltd

Optical spectroscopy and electronic structure of compounds HoNi 5-x Alx (x = 0, 1, 2)

The optical properties of the compounds HoNi5 - x Al x (x = 0, 1, 2) have been investigated using the ellipsometric method in the wavelength range from 0.22 to 16 μm. The electronic structure of these intermetallic compounds has been calculated in the local electron-spin density approximation with the correction for strong electronic interactions in the 4f shell of the holmium ions. The experimental dispersion dependences of optical conductivity in the region of interband light absorption have been interpreted based on the results of the calculation of the electron density of states. The plasma and relaxation frequencies of electrons have been determined. © 2013 Pleiades Publishing, Ltd

Influence of aluminum impurity on the electronic structure and optical properties of the TbNi5 intermetallic compound

The electronic structure of the TbNi5 - xAlx intermetallic compounds (x = 0, 1, 2) is calculated in the local electron density approximation with the correction to strong electron correlations in 4f shell of terbium ions. Spectral properties of these compounds are measured by ellipsometry in a wavelength range of 0. 22-16 μm. Frequency dependences of optical conductivity in the region of interband optical absorption are interpreted based on the results of calculations of electron densities of states. The relaxation and plasma frequencies of conduction electrons are determined. © 2013 Pleiades Publishing, Ltd

Specific features of the electronic structure and spectral properties of NdNi5 - xCux compounds

The spectral properties of the intermetallic compounds NdNi5 - xCux (x = 0, 1, 2) have been studied using optical ellipsometry in the wavelength range 0.22-16 μm. It has been established that substitution of copper atoms for nickel leads to noticeable changes in the optical absorption spectra, plasma frequencies, and relaxation frequencies of conduction electrons. Spin-polarized calculations of the electronic structure of these compounds have been performed in the local spin density approximation allowing for strong electron correlations (LSDA + U method) in the 4f shell of the rare-earth ion. The calculated electron densities of states have been used to interpret the experimental dispersion curves of optical conductivity in the interband light absorption region. © 2013 Pleiades Publishing, Ltd

Microscopic Calculation of Total Ordinary Muon Capture Rates for Medium - Weight and Heavy Nuclei

Total Ordinary Muon Capture (OMC) rates are calculated on the basis of the Quasiparticle Random Phase Approximation for several spherical nuclei from 90^Zr to 208^Pb. It is shown that total OMC rates calculated with the free value of the axial-vector coupling constant g_A agree well with the experimental data for medium-size nuclei and exceed considerably the experimental rates for heavy nuclei. The sensitivity of theoretical OMC rates to the nuclear residual interactions is discussed.Comment: 27 pages and 3 figure

One- and two-particle correlation functions in the cluster perturbation theory for cuprates

Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole crystal. Such an approach is in the heart of the cluster perturbation theory (CPT). Here we develop CPT for the dynamic spin and charge susceptibilities (spin-CPT and charge-CPT), within which the correlation effects are explicitly taken into account by the exact diagonalization. We apply spin-CPT and charge-CPT to the effective two-band Hubbard model for the cuprates obtained from the three-band Emery model and calculate one- and two-particle correlation functions, namely, spectral function and spin and charge susceptibilities. Doping dependence of the spin susceptibility was studied within spin-CPT and CPT-RPA that is the CPT generalization of the random phase approximation (RPA). Both methods produce the low energy response at four incommensurate wave vectors in qualitative agreement to the results of the inelastic neutron scattering on overdoped cuprates.Comment: 14 pages, 8 figure

Excitonic ordering in strongly correlated spin crossover systems: induced magnetism and excitonic excitation spectrum

The effects associated with interatomic hoppings of excitons and the excitonic Bose condensate formation in the strongly correlated spin crossover systems are considered in the framework of the effective Hamiltonian for the two-band Kanamori model. The appearance of antiferromagnetic ordering due to the exciton order is found even in the absence of interatomic exchange interaction. The spectrum of excitonic excitations is calculated at various points of the "temperature vs. crystal field" phase diagram. Outside the region of exciton ordering, the spectrum has a gap, which vanishes at the boundary of the exciton condensate phase. The non-uniform spectral weight distribution over the Brillouin zone is found. The role of electron-phonon interaction is discussed as well.Comment: 10 pages, 10 figure

Effect of electronic correlations on the electronic structure, magnetic and optical properties of the ternary RCuGe compounds with R = Tb, Dy, Ho, Er

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. © 2020 by the authors.Russian Science Foundation, RSF: 18-72-10098Ministry of Science and Higher Education of the Russian Federation: AAAA-A18-118020190098-5, DST/INT/RFBR/IDIR/P-01/2016The theoretical studies are supported by the Russian Science Foundation, project grant No. 18-72-10098. The optical studies are supported by Ministry of Science and Higher Education of the Russian Federation (theme "Electron" No. AAAA-A18-118020190098-5). K.G.S. acknowledges financial support through Indo-Russian project: DST/INT/RFBR/IDIR/P-01/2016