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We report on an ab initio study of the structural and electronic properties of B- and P-doped Si nanoclusters. The neutral impurities formation energies are calculated. We show that they are higher in smaller nanoclusters and that this is not related to the structural relaxation around the impurity. Their dependence on the impurity position within the nanocluster is also discussed. Finally, we have calculated the B and P activation energies showing the existence of a nearly linear scaling with the nanocluster inverse radius. Interestingly, no significant variation of the activation energy on the impurity species is found and the cluster relaxation gives a minor contribution to it.

A model for high Tc superconductivity in which polarons and bipolarons coexist is studied. The bipolarons are assumed to be in a bound or resonant state depending on the total charge carrier density and are allowed to decay into a pair of independent polarons. The critical temperature as a function of the total charge carrier density and of the ratio of the superconducting density to the superconducting charge carrier mass is calculated and compared with the experimental data. It is shown that the dependence on the total charge carrier density of the bipolaron resonant energy and of the bipolaron-polaron decay probability is important in order to obtain a satisfactory agreement with the experimental data.

A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes and the single-particle properties are studied and compared with the available theories. It is shown the occurrence of a charge density wave instability in the intermediate coupling regime., 26 pages, 12 figures. To appear on European Physical Journal B

We calculate the binding energy of a two-dimensional exciton for a set of states labelled by the quantum numberm associated to the angular momentum in the direction perpendicular to the surface. The Frohlich electron-phonon and hole-phonon interactions are taken into account. The statem=0 is more bound with respect to that obtained by the Wannier exciton theory with the screening given by the static dielectric constant and the reduced mass calculated by the electron and hole polaronic masses. The opposite effect is found for the statem=1,2,... Whenm becomes large, the hydrogenic series is recovered with the screening and reduced mass defined above. Our results are compared with the experimental data concerning exciton luminescence GaAs/Al x Ga1−x As, CuCl/CaF2 and CdTe/Cd1−x Zn x Te quantum wells.

The formation of spherical polaron clusters is studied within the Fr$\ddot{o}$hlich polaron theory. In a dilute polaron gas, using the non-local statistical approach and the polaron pair interaction obtained within the Pekar strong coupling theory, the homogeneous phase results to be unstable toward the appearance of polaron clusters. The physical conditions of formation for the clusters are determined calculating the critical values of electron-phonon interaction for which bound states in the collective polaron potential develop. Finally the sequence in the filling of the states is found and the stability of the clusters is assessed., Comment: 10 pages, 2 tables, 4 figures

The interplay of the electron-phonon interaction and of the double and super-exchange magnetic effects in the La 1-x Ca x MnO 3 perovskites with 0 < x < 0.5 is studied. It is shown that treating the electron-phonon interaction in a fully quantum manner in the intermediate electron-phonon coupling regime a charge density instability occurs near the metal-insulator transition, induced by either temperature or hole doping. Also the effects of the magnetic field and the oxygen isotope substitution on the phase diagram, the electron-phonon correlation function and the infrared absorption at x = 0.3 is studied. The lattice displacements show a strong correlation with the conductivity and the magnetic properties of the system. Finally the conductivity spectra are characterized by a marked sensitivity to the external parameters near the phase boundary.

The crossover between the large and small polaron is discussed as a function of the electron-phonon coupling constant and the width of the electronic band. We apply the results to discuss some properties of the phase diagram of magnanites and cuprate superconductors in the normal state.

The boson-fermion model is studied within the mean-field approximation including Pauli principle effects in the boson energy renormalization and Coulomb short-range repulsion among fermions and bosons. It is shown that there is a finite critical temperature at which Cooper pairing occurs accompanied by the divergence of the renormalized boson propagator at q = 0 and w = 0. The chemical potential, the entropy and the specific heat are also discussed. (C) 1998 Elsevier Science B.V. All rights reserved.

We investigate the effect of a phenomenological relaxation time on the magnetoplasma excitations of a 2D strip of electrons by using the scheme proposed in a previous paper. Particular attention is put on the lowest frequency mode which exhibits an "anomalous" dependence on the static magnetic field (perpendicular to the strip). We show that also the life time of the first mode has an anomalous dependence on the wavevector parallel to the strip and on the magnetic field.

The Green’s function method is used to study the problem of an impurity in a semi-infinite crystal. The connections between impurity and surface states are considered both from a general point of view and in specific models.

The electronic polaron model of the exciton is used to study the dielectric response of a medium to the excitation of a «core» level, by adopting the method of direct solution of the Eulerian functional variational equations. The dynamical response of the electronic polarization affects the electron-hole attraction and the exciton binding energy, in a way which depends on the basic parameters of the crystal (dielectric constant, effective masses, lattice parameter) through the core exciton radius and the polaron radius. When the former is much larger than the latter, static dielectric screening results. When the exciton radius is comparable to the polaron radius, the screening is reduced and the binding energy is increased. Core exciton binding energies are computed in a number of substances using the effective-mass approximation. Space dispersion of the dielectric function coupled to intervalley interaction may, however, contribute in some cases to reducing the excitonic radius and bringing about an instability to a deep state that would invalidate the effective-mass approximation.

The theory of the electronic states of crystals containing point defects in small concentration is reviewed and its application to the case of semiconductors is discussed. The basic properties of scattering and resonant and bound states are related to the band structure of the semiconductor. The form of the impurity potentials and the effect of the dielectric screening and deep levels are also discussed. Applications to the cases of donor acceptor and isoelectronic impurities are described, making use of the effective mass approximation and taking into account interband mixing and central cell corrections. Existing calculations are reviewed and compared with some of the experimentally known levels. Optical processes involving transitions between all types of electronic levels are described and experimental evidence for them is reported. Effects of external perturbations like uniaxial pressure, electric and magnetic fields are finally examined.

A realistic model to discuss resonant states in semiconductors as GaAs and InP is developed. Analytic expressions for the energies and the widths of the resonant states are found and compared with recent experimental optical results in InP. Es wird ein realistisches Modell zur Behandlung resorianter Zustande in Halbleitern wie GaAs und InP entwickelt. Analytische Ausdrucke der Energien und Rasonanzbreiten der Zustande werden berechnet und init neueren Ergebnissen ron optisclien Versuchen an InP verglichen.

The binding energies of exciton states in interaction with longitudinal optical phonons in polar materials are computed by using a phonon coherent state, the distribution function of which is obtained from an exact solution of the functional variational equation. We find an incomplete relaxation of the lattice and an increase of the binding energies with respect to those obtained with static dielectric screening when the polaron radius is comparable to the exciton radius. The case of anisotropic effective masses is also discussed. Transition probabilities are computed in first order for direct excitons with zero phonon and with phonon participation.

A significant correction to the value of the total exciton mass in polar materials results from the interaction of the electron and the hole with the longitudinal optical phonons. A procedure is given for computing this mass renormalization by means of the excitonic-polaron theory; numerical results are obtained for many substances. Evidence for this effect is found from a detailed analysis of experimental polariton dispersion data.

A set of integral equations for the transverse and longitudinal electromagnetic fields is obtained, which describes the evolution of an incoming free field on a spatially dispersive metal. Boundary conditions are discussed when a plasmonic mode too is propagating.

The coupling between the ionic and electronic motion is analysed in an unidimensional exact chemisorption problem. The influence of the ionic motion on the electron resonance and the modification of the bound-state equation of the ion are studied.

An accurate analytic expression for the electron-hole effective potential in polar semiconductors is derived, by use of a preceding self-consistent calculation of the author. Its form relies on the main assumption that the excitonic envelope function can be of the 1s-orbital form and that the ground-state wave function is well described in its phonon part by a coherent-state shape with a phonon displacement function depending on the relative electron-hole distance.

A general formulation of the theory of electron impurity states in a lattice in the extended zone scheme is presented. The dependence of the impurity states on the band structure is discussed, and it is shown that the existence of secondary extrema in the band structure may produce additional bound and resonant states. A prescription is given for computing such states and for estimating the probabilities of transitions to them from the ground state; some properties of these transition probabilities are discussed. Solutions of onedimensional models are presented explicitly.

A realistic model is set up in order to study the structure of the donor ground states in the semiconducting III-V compounds. The model is also applied to Si and gives results in agreement with those of Baldereschi. The lifting of the degeneracies, which are present in the effective-mass approximation, is shown to be due to the intervalley interaction of the impurity potential between degenerate minima and also between minima at different energy. The impurity states in GaAs are studied in detail as function of the energy separation between thek = 0 minimum and the subsidiary ones located atk = (2π/a)(1, 0, 0) etc. States of the same symmetry originating from those minima strongly interact, according to the noncrossing rule, when the energy separation is small and this produces a strong shift of the impurity states and a mixing of the wave functions.

The cross-section and the scattering amplitude from an impurity in a crystal are expressed, through formulae which are similar to the classical ones, in terms of quantities which present many ianalogies and some differences with respect to the usual phase shifts. The relations between these phase shifts and the poles of the Green’s function of the total Hamiltonian and other properties are also discussed.

A model, unique for all alkali halides, is built up, which gives energies for theF andK transitions in good agreement with the experimental results, both in absorption and in emission. In this model theL-bands must correspond to transitions in the conduction band.

The realistic model introduced in the previous paper is used to discuss resonant states in an imperfect cubic crystal; we consider resonances associated to the secondary extrema of the band structure located at theX-points of the Brillouin zone. It is shown that the inter-valley impurity interaction splits the threes states, associated to the nonequivalentX-minima into states withГ1 andГ3 symmetries; similarly, the ninep states are split into states withГ4 andГ5 symmetry. The lifetime of these states depends on the density of states of the band structure in the first Brillouin zone. The identification of theL-bands in alkali halides with transitions to such resonant states is discussed, in connection with the experimental results of many authors.

An extended crystal momentum representation is proposed and an alternative form of the Schrodinger equation in the crystal momentum representation (CMR) is given, which can be useful for strong impurity potentials. Moreover, properties of the operators and wave functions, which characterize such a representation, are discussed. Eine nichtreduzierte Kristallimpulsdarstellung wird vorgeschlagen und eine alternative Form der Schrodingergleichung in der Kristallimpulsdarstellung (CMR) gegeben, die fur starke Verunreinigungspotentiale nutzlich sein kann. Daruber hinaus werden die Eigenschaften der Operatoren und Wellenfunktionen, die solch eine Darstellung charakterisieren, diskutiert.

The phase-transition phenomenon in an interacting Bose system with a pair Hamiltonian is studied. For fixed density two temperaturesT1

It is shown that exciton states with various total angular momenta (L = 0, 1, 2, 3) are differently affected by the interaction with LO phonons in polar materials. In particular, a dependence is found of the binding energy on the value of L not expected on the basis of the statically screened electron-hole attraction. Calculations for CuCl and other ionic compounds show that the lowest L = 1 state (n = 2) is less bound than the corresponding exciton state with static screening. This effect, which is opposite to the polaronic effect on the ground state, is still present for L ≧ 2 but it decreases with increasing L. The computed binding energies of 2p excitons compare favorably with the available experimental data. The method is also applied to the calculation of bipolaron binding energies. Es wird gezeigt, das in polaren Materialien Exzitonenzustande mit verschiedenen Gesamtdrehimpuls (L = 0, 1, 2, 3) unterschiedlich durch Wechselwirkung mit LO-Phononen beeinflust werden. Insbesondere wird eine Abhangigkeit der Bindungsnergie von der Grose von L gefunden, die aufgrund der statisch abgeschirmten Elektron-Loch-Anziehung nicht erwartet wird. Berechnungen fur CuCl und andere ionische Verbindungen zeigen, das der tiefste L = 1-Zustand (n = 2) schwacher gebunden ist, als der entsprechende Exzitonenzustand mit statischer Abschirmung. Dieser Effekt, der dem Polaroneneffekt im Grundzustand entgegengesetzt ist, ist noch fur L = 2 vorhanden, nimmt jedoch mit wachsendem L ab. Die berechneten Bindungsenergien der 2p-Exzitonen stimmen gut mit vorhandenen experimentellen Werten uberein. Die Methode wird auch auf die Berechnung der Bindungsenergien von Bipolaronen angewendet.

In this paper we study the electron-electron correlation in silicon anisotropic quantum dots. A variational approach to the problem of the quantum confinement of two electrons in an ellipsoidal quantum dot is presented. All the calculations are done as a function of the dot aspect ratio, showing how the Coulomb repulsion and dielectric effects (related to the dielectric mismatch between the dot and the surrounding medium) give rise to shape-dependent correlation effects. The energy needed to add a second electron to the ellipsoidal quantum dot is calculated and discussed as well.

The single particle spectrum of a charged particle in a nanometric ellipsoidal quantum dot is calculated taking also into account the surface polarization effects. Furthermore the optical properties of the absorption coefficient also depending on the light polarisation are discussed and compared with the experimental data.

We present a random-phase approximation calculation of the collective plasmon excitation spectrum of a one-dimensional electron gas confined in cylindrical and rectangular semiconductor quantum wires. The plasmon spectrum for the cylindrical case is calculated considering up to three occupied subbands. Taking into account the twofold angular degeneracy of the single-particle energy spectrum, we derive different expressions for the electron-electron interaction when opposite angular quantum numbers are involved. That occurrence leads, even in a two-subband system, to the presence of new undamped plasmon modes for q → 0 not exhibited in previous work. Comparing plasmon modes between cylindrical and rectangular quantum wires, we find an investigable shape-confinement effect for the intrasubband plasma excitation in the lowest subband.

The internal vibrational states of the large bipolaron are studied by using the strong coupling Bogolyubov-Tyablikov canonical transformation of coordinates, that takes into account the conservation of the total momentum of the system. The complete spectrum is explicitly calculated and the electronic and vibrational properties of the states are discussed. Moreover the comparison of the bipolaron ground state and the binding energies with the results of the path integral and the Lee-Low and Pines methods shows that the proposed approach provides a correct description of the large bipolaron even in the intermediate regime of the electron-phonon interaction.

The coexistence of large and small polarons in perovskitic materials is shown. The consequences on the infrared optical absorption coefficient are also discussed.

A single-particle Hamiltonian approach is used for describing dynamical screening of excitons in optically excited semiconductors. Upon considering a particular electron-hole pair, the excitation spectrum of all the other electrons and holes is replaced by a single plasmon mode omega (q). From a Frohlich-type Hamiltonian, 1s exciton binding energy and wavefunctions are calculated variationally with a generalization of the Lee-Low-Pines transformation. The advantage of the method, beside the simplicity, is that bandgap renormalization is accounted for within the same Hamiltonian so that a consistent comparison with experimental data is possible. In particular, our model reproduces both the remarkable persistence of the 1s GaAs exciton line under strong optical excitation and the measured transition density from bound to unbound states.

A first-principles calculation of the impurity screening in Si and Ge nanocrystals is presented. We show that isocoric screening gives results in agreement with both the linear response and the point-charge approximations. Based on the present ab initio results, and by comparison with previous calculations, we propose a physical real-space interpretation of the several contributions to the screening. Combining the Thomas-Fermi theory and simple electrostatics, we show that it is possible to construct a model screening function that has the merit of being of simple physical interpretation. The main point upon which the model is based is that, up to distances of the order of a bond length from the perturbation, the charge response does not depend on the nanocrystal size. We show in a very clear way that the link between the screening at the nanoscale and in the bulk is given by the surface polarization. A detailed discussion is devoted to the importance of local field effects in the screening. Our first-principles calculations and the Thomas-Fermi theory clearly show that in Si and Ge nanocrystals, local field effects are dominated by surface polarization, which causes a reduction of the screening in going from the bulk down to the nanoscale. Finally, the model screening function is compared with recent state-of-the-art ab initio calculations and tested with impurity activation energies.

The role of local fields in the optical response of silicon nanocrystals is analyzed using a tight binding approach. Our calculations show that, at variance with bulk silicon, local field effects dramatically modify the silicon nanocrystal optical response. An explanation is given in terms of surface electronic polarization and confirmed by the fair agreement between the tight binding results and that of a classical dielectric model. From such a comparison, it emerges that the classical model works not only for large but also for very small nanocrystals. Moreover, the dependence on size of the optical response is discussed, in particular treating the limit of large size nanocrystals., Comment: 4 pages, 4 figures

We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for bulk semiconductors, we show how local field effects can be included in the study of confined systems. A great advantage of this scheme is that of being formulated in terms of localized orbitals and thus it requires very few computational resources and times. Applications to the optical and screening properties of semiconductor nanocrystals are presented here and discussed. Results concerning the absorption cross section, the static polarizability and the screening function of InAs (direct gap) and Si (indirect gap) nanocrystals compare well to both first principles results and experimental data. We also show that the present scheme allows us to easily go beyond the continuum dielectric model, based on the Clausius-Mossotti equation, which is frequently used to include the nanocrystal surface polarization. Our calculations indicate that the continuum dielectric model, used in conjunction with a size dependent dielectric constant, underestimates the nanocrystal polarizability, leading to exceedingly strong surface polarization fields., Comment: 9 pages, 5 figures; corrected typos, added references