Fluctuation states and optical spectra of solid solutions with a strong isoelectronic perturbation

We propose an approach to describing the density of fluctuation states in a disordered solid solution with a strong perturbation introduced by isoelectronic substitution in the range of attraction-center concentrations below the threshold of percolation along the sites of a disordered sublattice. To estimate the number of localized states we use the results of lattice percolation theory. We describe a method for distinguishing, within the continuum percolation theory, among the various “radiating” states of the fluctuation-induced tail, states that form the luminescence band at weak excitation. We also establish the position of the band of radiating states in relation to the absorption band of the excitonic ground state and the mobility edge of the system. The approach is used to describe the optical spectra of the solid solution ZnSe_1−c Te_c, which at low Te concentrations can be interpreted as a system with strong scattering. We take into account the exciton-phonon interaction and show that the calculated and observed luminescence spectra of localized excitons are in good agreement with each other. Zh. éksp. Teor. Fiz. 115, 1039–1062 (March 1999)     

Quantum Hall effect in the bulk semiconductors bismuth and antimony tellurides: Proof of the existence of a current-carrier reservoir

The quantization of the Hall resistivity ρ_xy in the form of plateaus in the dependence of ρ_xy on the magnetic field B is observed in the semiconductors Bi₂Te₃ and Sb₂Te₃; the minima of the transverse magnetoresistivity ρ_xx correspond to the start of the plateaus. The quantization of ρ_xy is due to the presence of a current-carrier reservoir. An impurity band with a high density of states or a different band with a much higher current-carrier effective mass serves as the reservoir. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 11, 754–758 (10 December 1999)     

Intrinsic luminescence of amorphous and disordered crystalline systems

A unified method is developed for describing the steady-state luminescence of exciton fluctuation states for weak excitation in different disordered systems. The phononless luminescence band is found to be formed by “radiative” states of the fluctuation tail in the density of states, i.e., by states for which nonradiative states are either nonexistent or have a low probability. The shape of the emission spectra calculated including the phonon interaction is in good agreement with experimental luminescence spectra of α Si:H and of solid solutions of ZnSe_(1−c)Te_c and CdS_(1−c)Se_c. Fiz. Tverd. Tela (St. Petersburg) 40, 890–891 (May 1998)     

Free electronic states of UO2: Analysis of x-ray absorption by total multiple scattering

The experimentally observed x-ray absorption spectrum of oxygen in UO₂ is analyzed theoretically. The experimental absorption spectrum of oxygen is shown to agree well with details of the density of free p states of oxygen in the conduction band. It is found that a minimum cluster of atoms surrounding an absorbing oxygen ion required to reproduce all the details of the fine structure of the density of states at the bottom of the conduction band is of the order of 40 atoms. An analysis of the densities of the electronic states reveals the existence of hybridization of free p states of oxygen with s states of uranium in the conduction band of UO₂, as well as the exclusion of p states of oxygen by d states of uranium beyond the confines of the energy interval where they are localized. Fiz. Tverd. Tela (St. Petersburg) 41, 1385–1388 (August 1999)     

Luminescence of fluctuation tails of disordered solid solutions

The form of the stationary luminescence spectra of excitons, localized by composition fluctuations, in disordered solid solutions under weak excitation is calculated. The tail states for which there are no nonradiative transition channels are distinguished by means of continuum percolation theory. Such states are responsible for the “zero-phonon” luminescence band. The shape of the short-wavelength luminescence band edge is determined mainly by the number of isolated localizing clusters and their smallest complexes, which decreases rapidly near the mobility threshold. The real luminescence spectrum is due to the simultaneous emission of phonons. The phonon emission determines the form of the long-wavelength wing of the emission band. The computed shape of the emission spectrum is compared with the experimental luminescence spectra of the solid solution CdS_(1−c)Se_c. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 3, 274–279 (10 February 1997)     

Photoelectron spectra of thin films of the high-T c superconductor YBa2Cu3O7−δ

The results of calculations of the energy band structure of thin films are used to obtain theoretical photoelectron spectra of the valence band of the compound YBa₂Cu₃O_7−δ for δ=0 and δ=1 at various photon energies; the spectra are averaged over the photoelectron emission angles. The principal structural features of the spectra are determined by the d states of copper atoms, while the variation of the shape of the spectra with increasing photon energy is attributed to a relative decrease in the contribution from the p states of oxygen atoms. The density of d states around the Fermi level for YBa₂Cu₃O₆ films is observed to increase relative to YBa₂Cu₃O₇ films. Fiz. Tverd. Tela (St. Petersburg) 39, 437–440 (March 1997)     

Electron density redistribution in Sn-doped Bi2Te3

X-ray photoelectron spectroscopy is used to investigate the redistribution of the density of electronic states in the valence band, and of the binding energies and chemical shifts of core levels in bismuth telluride caused by introduction of impurity tin atoms. A substantial increase in the density of electronic states below the valence-band top at energies μ≈15–30 meV has been revealed. This feature in the energy spectrum accounts for the unusual behavior of the kinetic coefficients in p-Bi₂Te₃:Sn crystals. Fiz. Tverd. Tela (St. Petersburg) 41, 1969–1972 (November 1999)     

Realization of a heavily doped and fully compensated semiconductor state in a crystalline semiconductor with a deep impurity band

We use the data on the pressure (up to P=1.5 GPa) and field (up to H=17 kOe) dependence of the Hall coefficient and the resistivity at 77.6 and 300 K in p-CdSnAs₂〈Cu〉 to calculate the effective kinetic characteristics of the charge carriers, the density and mobility of the conduction electrons and the holes of the deep acceptor and valence bands, in an interval of excess-acceptor densities N _ext ranging from 10¹⁰–10¹⁷ cm⁻³. We establish that in a heavily doped semiconductor with a deep impurity band at the tail of the density of states of the intrinsic band, with unequal donor and acceptor densities, a a heavily doped and fully compensated semiconductor state is realized under hydrostatic compression. The threshold value of the pressure that initiates the transition into such a state, P _c, depends on the extent to which the impurity band is populated. In p-CdSnAs₂〈Cu〉 at N _ext=N _A, where N _A is the density of deep acceptors, and T⩽77.6 K the value of P _c amounts to 10⁻⁴ GPa. As the population of the deep acceptor band grows, P _c increases and in the limit becomes infinite. We discuss the special features of the electrophysical properties of p-CdSnAs₂〈Cu〉 arising from the absence of an energy gap between the states of the conduction band and those of the deep acceptor band. Zh. éksp. Teor. Fiz. 111, 562–574 (February 1997)     

Band structure of tetragonal BaTiO <Emphasis Type="Bold">3</Emphasis>

The electronic structure, total density of states DOS and electronic density in ferroelectric tetragonal crystal BaTiO₃ are studied using WIEN2k package. This employs the full potential-linearized augmented plan wave FP-LAPW method in the framework of the density functional theory DFT with the generalized gradient approximation (GGA). The results show an indirect band gap of 2.30 eV at the Γ point in the Brillouin zone. The calculated band structure and density of states of BaTiO₃ agree with the previous experimental and theoretical results, as do the charge distribution and the prediction of the nature of the chemical bonding. Received 11 December 2002 / Received in final form 3 February 2003 Published online 1st April 2003 RID="a" ID="a"e-mail: salehihamid@yahoo.com     

First principles study of electronic structure and optical properties of CaTiO3

The electronic-energy band structure, site and angular momentum decomposed density of states (DOS) and charge-density contours of perovskite CaTiO ₃ are calculated by the first principles tight-binding linear muffin-tin orbitals method with atomic sphere approximation using density functional theory in its local density approximation. The calculated band structure shows an indirect (R-Γ) band gap of 1.5 eV. The total DOS as well as the partial density of states (PDOS) are compared with the experimental photoemission spectra. The calculated DOS are in reasonable agreement with the experimental energy spectra and the features in the spectra are interpreted by a comparison of the spectra with the PDOS. The origin of the various experimentally observed bands have been explained. From the DOS analysis, as well as charge-density studies, we conclude that the bonding between Ca and TiO ₃ is mainly ionic and that the TiO ₃ entities bond covalently. Using the projected DOS and band structure we have analyzed the interband contribution to the optical properties of CaTiO ₃ . The real and imaginary parts of the dielectric function and hence the optical constants such as refractive index and extinction coefficient are calculated. The calculated spectra are compared with the experimental results for CaTiO ₃ and are found to be in good agreement with the experimental results. The effective number of electrons per unit cell participating in the interband transitions are calculated. The role of band structure calculation as regards the optical properties of CaTiO ₃ is discussed. Received 1 February 2000 and Received in final form 21 July 2000     

Theory of the electronic structure and spin susceptibility of La2−x SrxCuO4

We solve the problem of the effect of strong electron correlations on the homogeneous spin susceptibility of current carriers in CuO₂ planes. We show that the dependence of the spin susceptibility χ(T) of high-T _c superconductors of the La_2−x Sr_xCuO₄ type on temperature and the doping index x can be explained fairly well by the two-band model suggested earlier (the singlet-correlated oxygen band plus the lower Hubbard band of copper). The model has features in common with the phenomenological t-J model but cannot be reduced to the latter completely. In contrast to the t-J model, the density of states of the oxygen holes has a peak near the bottom of the band. It is the presence of this peak together with the non-Fermi-liquid properties that explain the unusual behavior of the spin susceptibility of La_2−x Sr_xCuO₄. Zh. éksp. Teor. Fiz. 112, 1763–1777 (November 1997)     

An analysis of the mechanism of Kerr effect enhancement in Mn/Dy/Bi

A study is reported of the structural, magnetic, and magneto-optic properties of Mn/Dy/Bi films obtained by multilayer technology. The maximum Kerr rotation angle in such films is shown to be θ _k =2.25°. Possible reasons for such a large Kerr effect enhancement are considered, namely, an increase in the 6p–3d transition probability caused by symmetry distortion, polarization of the Bi6p band, and a change in the density of states near the Fermi level. The latter reason has been analyzed by simulating the electronic structure of Mn/Dy/Bi through superposition of Dy levels on the MnBi band structure. This approach has revealed possible additional transitions which may be induced by the presence of a Dy buffer and could contribute to the Kerr magneto-optic effect. Fiz. Tverd. Tela (St. Petersburg) 41, 91–97 (January 1999)     

Studies on energy band structure of NbC and NbN using DFT

Energy band structure of NbC and NbN are calculated using generalized gradient approximation (GGA) within density functional theory (DFT) including five high symmetry points W, L, Γ, X and K. The lowest band corresponds to 2s band of non metal (C and N) atoms and the next lowest band is formed by 2p nonmetal. The decomposing points of t _2g states (Γ ₂₅), e _g states (Γ ₁₂) and C or N 2p states (Γ ₁₅) show interesting behavior different from earlier reports.     

Electronic properties of orthorhombic LiGaS<Subscript>2</Subscript> and LiGaSe<Subscript>2</Subscript>

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS₂ (LGS) and LiGaSe₂ (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (E _F), while Li-s/p hybridizes with Ga-p below and above E _F. Also, we note that S/Se-p hybridizes with Ga-s below and above E _F.     

Disordering of the electronic structure of YBaCuO amorphous films upon incorporation of crystalline clusters formed in laser-induced plasma into their composition

The effect of crystalline clusters formed in a laser-induced plasma on the optical properties of YBa₂Cu₃O_{6 + x} amorphous films prepared by pulsed laser deposition has been investigated. It has been demonstrated that an increase in the number of clusters leads to a gradual disappearance of interference fringes inherent in optically homogeneous media. Simultaneously, the incorporation of metallic and insulating clusters into the amorphous medium results in a decrease in the optical band gap E ₀ of the YBaCuO amorphous matrix from 1.28 to 1.06 eV and a considerable decrease in the probability of interband optical transitions with charge transfer O 2p → Cu 3d due to the loosening of the structure and generation of local stresses. It has been revealed that there is an additional band gap E ₁, which decreases from 0.25–0.30 eV to zero values with a decrease in the optical band gap E ₀. The additional gap has been interpreted as an energy gap between localized states that belong to the valence and conduction bands. A decrease in the density of electronic states in the narrow 3d band leads to the overlap of tails of the density of states, so that the band gap E ₁ becomes negative.     

Characteristics of the thermodynamics of the electronic subsystem in intercalated titanium dichalcogenides

Results of an electrochemical experiment are used to calculate the concentration dependences of the chemical potential and entropy of silver in Ag_xTiTe₂. It is shown that the electronic contribution to the thermodynamic functions must be taken into account in any explanation. The thermodynamic functions are modeled and the density of states in the conduction band is refined. It is confirmed that a band of localized states exists near the Fermi level, as was hypothesized previously to explain kinetic experiments. Various mechanisms are considered for the formation of these localized states. Fiz. Tverd. Tela (St. Petersburg) 40, 1187–1189 (July 1998)     

Transmission spectra of thin CdS and CdSe crystals near higher-order isotropic points

Summary For photon energies below the absorption edge in CdS, CdSe and other II–VI crystals the polariton dispersion curves forE⊥c andE‖c (c-axis in a wurtzite crystal) corss at some points called isotropic points (IP). The occurrence of isotropic points provides the possibility of mode coupling between ordinary and extraordinary waves. Since the consequences of mode coupling on the optical properties for photon energies near the lowest IP lying much below the first excitonic state were widely discussed in recent years, more attention is now paid to isotropic points lying near the band gap and related to then=2,3, … excitonic states (?higher isotropic points?). Making use of Stahl's real density matrix approach we derive the polariton dispersion relationsk _⊥ (ω), andk _‖ (ω), for CdS and CdSe bulk crystals and determine the positions of IP's due to the crossing of theB-polariton with higherA-excitonic resonances. By the method of multiple internal reflection we calculate the transmission spectra for various crystal thicknesses (between 3 μm and 0.5 mm) and coupling mechanisms. The calculated transmission shows sharply peaked structures centred at the isotropic points.     

The insulating and conducting crystal states. Localization and delocalization of electronic states

An ab initio analysis is made of the localized (in Mott’s sense) and delocalized (band) states of an electron in a crystal. The criterion of a difference between these states is the behavior of the off-diagonal elements in the one-particle electronic density matrix for T=0. Localization can be related to its exponential falloff for |r−r′|→∞, and delocalization, to its power-law decay. This corresponds to the analyticity of the density matrix in k space of the Brillouin zone in the first case, and to a singularity (Fermi step) in the second. This analyticity gives rise also to a power-law decay of the correlation functions. In a normal system, localization can be identified with the insulating state, and delocalization, with the conducting state. It is shown that the above localization criterion is applicable to disordered systems as well. Electron localization in superconductors is also discussed. It is pointed out that the above criterion of localization is met also in the BCS superconducting state and in the localized-pair model. The reason for the considerable difference between the properties of the insulating and superconducting states lies in that there are no static fluctuations in the number of electrons, 〈(ΔN)²〉₀, in the ground state of an insulator whereas in a superconductor ODLRO results in nonzero fluctuations of N of a quantum nature. Fiz. Tverd. Tela (St. Petersburg) 41, 1582–1592 (September 1999)     

Energy spectrum of excitations in quasi-one-dimensional conductors with a charge-density wave

A well-formed energy gap Δ is observed in the energy spectrum of the quasi-one-dimensional orthorhombic conductor TaS₃ at temperatures much lower than the Peierls transition temperature T _P . As the temperature increases, in the region T>T _P /2 there is a growth of the density of states in the gap and a relative decrease of the density at energies greater than Δ. In addition, absorption lines which probably correspond to soliton states in a charge-density wave are observed in the gap. Pis’ma Zh. éksp. Teor. Fiz. 63, No. 4, 246–250 (25 February 1996)     

Atom in an elliptically polarized resonance field: Exact stationary solution

An analytical method is developed for finding the exact stationary solution for the density matrix of atoms in a monochromatic resonance field of arbitrary ellipticity and intensity. A solution for the transitions F _g=F → F _e=F+1 (F _g and F _e are the angular momenta of the ground and excited states) is obtained in an analytical invariant form. The properties of this solution are investigated. Pis'ma Zh. éksp. Teor. Fiz. 64, No. 1, 8–12 (10 July 1996)