Head-on and head-off collisions of discrete breathers in two-dimensional anharmonic crystal lattices

The ground-state phase diagram of the extended Falicov-Kimball model with f-f electron hopping is studied numerically in the one-dimensional case. To identify the nature of ground states three complementary numerical methods are used, and namely, (i) the small-cluster exact-diagonalization method, (ii) the density-matrix-renormalization-group method (DMRG) and (iii) an approximate, but very accurate, numerical method based on the reduction of the Hilbert space. It is found that the physics of the Falicov-Kimball model found for the zero value of the f-electron hopping integral t _f (including the existence of the devil’s staircase structure) persists also at finite values of t _f . The critical values of t ^c _f below which the physics of the Falicov-Kimball model dominates are calculated numerically and it is shown that they depend very strongly on the f-electron concentration n _f and only very weakly on the Coulomb interaction. In particular, we have found that for strong Coulomb interactions the value of t ^c _f rapidly increases from t ^c _f ~ 0.003 found for n _f = 1 / 4 up to relatively large t ^c _f ~ 0.4 found for n _f near the half-filled band case n _f = 1 / 2. In addition, the complete picture of valence transitions is presented for non-zero t _f and strong Coulomb interactions.     

The role of hybridization on valence transitions in the spinless Falicov-Kimball model

The spinless Falicov-Kimball model with hybridization is studied in one dimension using small-cluster exact-diagonalization calculations. The resultant exact solutions are used to examine the f-state occupation n ^f as a function of f-level energy E _f, hybridization V and d-f interaction U. In addition, the phase diagram based on the finite-size scaling analysis of the single particle excitation energy is discussed both for the symmetric (E _f = 0) and unsymmetric (E _f ≠ 0) case. A number of remarkable results are found. (i) The f-electron occupation number as a function of E _f changes continuously, confirming renormalization-group results. No discontinuous transitions are observed at finite V. (ii) In the symmetric case the insulating state persists as the ground state for all nonzero V. (iii) Outside the symmetric point the hybridization stabilizes the metallic state for lower V and the insulating state for higher V. (iv) The metal-insulator transition takes place at V = V _c > 0. The values of the critical hybridization strength V _c are of order 10^?2.     

The ground-state phase diagram of the spinless 1D falicov-kimball model: Numerical studies

Extrapolation of small-cluster exact-diagonalization calculations is used to study the ground state phase diagram of the spinless one-dimensional Falicov-Kimball model at half filling. Our results show that the phase diagram has an extremely simple structure for the Coulomb interactionsU≥2. Here the ground states are the most homogeneous configurations (mhc) with the smallest periods. Valence transitions are discontinuous and only of the type insulator-insulator. In this region the finite size effects are negligible and thus the picture of valence transitions is definitive. ForU<2 the phase diagram exhibits a more complicated structure. Here we have specified a domain where the ground states are the mhc and a metallic domain where the ground states are mixtures of configurations with the empty configuration. The boundary between these two domains is the boundary of discontinuous insulator-metal transitions. Unlike the caseU≥2 the valence transitions are gradual in the weak coupling limit. This work was supported by the Slovak scientific grant agency VEGA, contract No. 4177/97.     

Electronic phase transitions in the spinless falicov-kimball model with correlated hopping

The extrapolation of small-cluster exact-diagonalization calculations is used to examine the influence of correlated hopping on valence and metal-insulator transitions in the one-dimensional Falicov-Kimball model. It is shown that in the half-filled band case the ground-state phase diagram as well as the picture of valence and metal-insulator transitions found for the conventional Falicov-Kimball model (without correlated hopping) are strongly changed when the correlated hopping term is added. The effect of correlated hopping is so strong that it can induce the insulator-metal transition. Outside half-filling correlated hopping stabilizes the segregated phase in the ground-state, however, the nature of the ground-state remains qualitatively unchanged.     

Fe deep level optical spectroscopy in InP

The optical cross-section σ_n⁰(hv) and σ_p⁰(hv) associated with the (Fe³⁺ ? Fe²⁺) deep level have been measured by Deep Level Optical Spectroscopy in n-type Fe doped samples of InP. Optical transitions are interpreted as transitions from the Fe²⁺ ground state to the Γ and L point minima of the conduction band for σ_n⁰(hv) and from the valence band to the ground and excited state for Fe²⁺ for σ_p(hv). A theoretical model which accounts for the main features of the experimental data is proposed.     

Ground-state properties of the Falicov-Kimball model in one and two dimensions

A new numerical method is used to study the ground-state properties of the spinless Falicov-Kimball model in one and two dimensions. The resultant solutions are used to examine the phase diagram of the model as well as possibilities for valence and metal-insulator transitions. In one dimension a comprehensive phase diagram of the model is presented. On the base of this phase diagram, the complete picture of valence and metal-insulator transitions is discussed. In two dimensions the structure of ground-state configurations is described for intermediate interactions between f and d electrons. In this region the phase separation and metal-insulator transitions are found at low f-electron concentrations. It is shown that valence transitions exhibit a staircase structure. Received 20 October 2000     

Natural radiative lifetimes in the1 P 1 and1 F 3 sequences of Sr I

We have measured radiative lifetimes in the 5s n p ¹ P ₁ (n=5–29) and 5s n f ¹ F ₃ (n=4–11) Rydberg series in neutral strontium. The measurements were performed with single-step laser excitation starting from the ground state or from a metastable state populated by collisions. The decay photons were detected using delayed coincidence technique or a transient recorder. The presence of configuration interaction in the 5s n p ¹ P ₁ series can be observed aroundn=8. The perturbation in the 5s n f ¹ F ₃ series is not reflected in the behaviour of the lifetime values.     

Far infrared spectrum and spectroscopic constants of AsH3 in the ground state

The far ir spectrum of arsine, AsH₃, was recorded in the range 25–100 cm^?1 with a resolution of approximately 0.004 cm^?1. ΔJ = +1, ΔK = 0 rotational transitions were measured and assigned up to J″ = 12. These transitions, together with the presently available microwave and submillimeter-wave data and ground state combination differences, were analyzed on the basis of a rotational Hamiltonian which includes Δk = ±3 and Δk = ±6 interaction terms. The derived ground state molecular parameters reproduced the transition frequencies of both allowed and “perturbation allowed” transitions within the accuracy of the measurements. The equilibrium structure was determined for the AsH₃ molecule.     

Ground state properties of the falicov-kimball model in the strong coupling limit

We present some analytic results concerning the ground state of the one-dimensional Falicov-Kimball model in the strong coupling limit. Using the perturbation theory, we find: (i) The well-expected phase segregation takes place for ¦U¦ (U is the interaction strength), (ii) For finiteU there exists the critical value of the interaction strengthU =U _c, below which the segregated phase — an incoherent mixture of the empty and full lattices cannot be the ground state of the model. We give the analytical expression for this boundary. Finally, we discuss the phase diagram of the model for some special configuration of ions.     

The two-dimensional Falicov-Kimball model at finite temperatures: numerical studies

The finite temperature properties of the spinless Falicov-Kimball model are studied in two dimensions using small-cluster exact-diagonalization calculations. The resultant exact solutions are used to examine the f-state occupation (n _f), the specific heat (C) and the density of doubly occupied sites (d) as functions of temperature (τ), f-level energy (E _f) and the interaction strength U. A number of remarkable results are found. (i) In all cases nf and d are smooth functions of τ and E _f. No discontinuous transitions occur at finite temperatures. (ii) The specific-heat curves exhibit a broad single-peak structure of Shottky form (‖E _f‖ large), as well as a two-peak structure consisting of a sharp peak of Ising type followed by a broad peak of Shottky type (‖E _f‖ small). (iii) The specific-heat coefficient is extremely enhanced at low temperatures for some values of E _f. (iv) Depending on a range of parameters used, the system exhibits intermediate-valence behavior as well as some features of heavy-fermion behavior. The results are independent of the size of clusters for a wide range of parameters and can be used to interpret much of the experimental data of rare-earth compounds. Finally, the f-electron density-density correlation functions are calculated and the U-dependence of the critical temperature is discussed.     

Exact superconducting ground states of the extended Anderson model

We obtain exact ground states of an extended periodic Anderson model (EPAM) with non-local hybridization and Coulomb repulsion between f and c electrons (Falicov-Kimball term) in one dimension. We show that for a range of parameter values these ground states exhibit composite hole pairing and superconductivity that originate from purely electronic interactions.     

Excited states dynamics under high pressure in lanthanide-doped solids

Emission related to rare earth ions in solids takes place usually due to 4fⁿ→4fⁿ and 4fⁿ⁻¹5d¹→4fⁿ internal transitions. In the case of band to band excitation the effective energy transfer from the host to optically active impurity is required. Among other processes one of the possibilities is capturing of the electron at the excited state and the hole at the ground state of impurity.The latest results on high pressure investigations of luminescence related to Pr³⁺ and Eu²⁺ in different lattices are briefly reviewed. The influence of pressure on anomalous luminescence and 4fⁿ⁻¹5d¹→4fⁿ luminescence in BaSrF₂:Eu²⁺ and LiBaF₃:Eu²⁺ systems and Pr³⁺ 4fⁿ→4fⁿ emission quenching is presented and discussed. A theoretical model describing the impurity-trapped exciton as a system where a hole is localized at the impurity and an electron is captured by Coulomb potential at Rydberg-like states is developed. The results show the importance of local lattice relaxation for the creation of stable impurity-trapped exciton states. The ligands shifts create a potential barrier that controls the effect of mixing between the Rydberg-like electron and localized electron wave functions.     

Hybridization effect on the Falicov-Kimball model

The extended Falicov-Kimball model which includes the hybridization effect between the localized electron state and the conduction band is treated within the Hartree-Fock approximation at T=0 K. The occupation number n_e of the conduction band is calculated as a function of the localized level. The both discontinuous and continuous changes of n_e appear in a certain region of parameters. This result may correspond to the experimental facts of samarium-monochalcogenides under pressure.     

A calculation of valence band masses,exciton and acceptor energies and the ground state properties of the electron-hole liquid in cubic SiC

The Luttinger parameters of cubic SiC are determined by using a modified Lawaetz approach, including the hole-phonon coupling for small spin—orbit interaction: γ¹₁ = 2.817, γ¹₂ = 0.508, γ¹₃ = 0.860, κ¹ = -0.41. Revised ground state calculations of the electron-hole liquid, including the nonparabolic valence band dispersion, for conflicting theories of the electron-phonon interaction, yield a good agreement between the ?¹₀-approximation and experiment. The calculated ground state binding energy of the free exciton and of the point-charge acceptor are 26.7 and 179 meV respectively. These calculations yield a revised value of the band gap energy E_g = 2.416 eV.     

Valence transition behavior of the doped Falicov-Kimball model at nonzero temperatures

The extrapolation of small-cluster exact-diagonalization calculations is used to study the influence of doping on valence transitions in the spinless Falicov-Kimball model at nonzero temperatures. Two types of doping are examined, and namely, the substitution of rare-earth ions by nonmagnetic ions that introduce (i) one or (ii) none additional electron (per nonmagnetic ion) into the conduction band. It is found that the first type of substitution increases the average f-state occupancy of rare-earth ions, whereas the second type of substitution has the opposite effect. The results obtained are used to describe valence transition behavior of samarium in the hexaboride solid solutions Sm_1−xM_xB₆ (M=Y³⁺, La³⁺, Sr²⁺, Yb²⁺) and a very good agreement of theoretical and experimental results is found.     

Role of hybridization in phase transition in the Falicov-Kimball model

Extended Falicov-Kimball model has been considered for samarium-chalcogenides where, (a) f-f interactions are considered to be quite large, (b) periodicity of the system has been taken into account, (c) f-d interactions are considered within mean field approximation and (d) the unperturbed conduction bandwidth is taken to be non-zero. We observe both continuous as well as discontinuous transitions and hence conclude that “extended Falicov-Kimball model” is a suitable model which can describe both a first order transition and a suitable intermediate valence phase in Sm-chalcogenides.     

The effect of increasing the excitation level of the sodium atom on the structure of the NaArn polyatomic exciplexes

In this work, the geometrical structures, the formation energies, and electronic states of the Na(ms)Ar_n polyatomic exciplexes with m = 3-6 and n = 2-5 are studied by using a quantum-classical method. The interaction potential between an electronically excited sodium atom and argon atoms are calculated by using a one-electron model involving electron-Ar and electron-Na⁺ pseudopotentials, in which the Hamiltonian is diagonalized at every optimization step in the Basin Hopping algorithm. The relationship between the position of the electronically excited levels and the cluster geometry is investigated as a function of the excitation level and of the spatial extension of the excited electron orbital. We show that the equilibrium structures of the ground state Na(3s)Ar_n and those of the electronically excited states Na(4s)Ar_n, Na(5s)Ar_n, and Na(6s)Ar_n are significantly different. As a result of the detailed examination of the relationships between the geometrical structure and density distribution of the Na valence electron of the Na^∗Ar_n with n = 2-5 polyatomic exciplexes, we can see that for the Na(4s)Ar_n polyatomic exciplexes, the two extreme geometries, neutral Na(3s)Ar_n and ionic Na⁺Ar_n compete. It appears that none of them is the actual one. For Na(5s)Ar_n and Na(6s)Ar_n the valence electron is very weakly bound to the ionic core and described by a more diffused orbital so that the geometry and the formation energies of this excited state called Rydberg states converge towards those of the ionic cores.     

Thermodynamic studies of the two dimensional Falicov-Kimball model on a triangular lattice

Thermodynamic properties of the spinless Falicov-Kimball model are studied on a triangular lattice using numerical diagonalization technique with Monte-Carlo simulation algorithm. Discontinuous metal-insulator transition is observed at finite temperature. Unlike the case of square lattice, here we observe that the finite temperature effect is not able to smear out the discontinuous metal-insulator transition seen in the ground state. Calculation of specific heat (C _v ) shows single and double peak structures for different values of parameters like on-site correlation strength (U), f-electron energy (E _f ) and temperature.     

Influence of ultrashort laser pulse duration on the X-ray emission spectrum of plasma produced in cluster target

Line emission spectrum of a laser plasma produced in an argon cluster jet target was measured on the n ¹ P1?1¹ S ₀ (n=5–9) transitions of the helium-like Ar XVII ion for a pulse duration varying from 45 fs to 1.1 ps and a constant fluence of ～10⁵ J/cm². The independent modeling of the relative intensities of the transitions from the n=5,..., 10 levels, as well as of the 2¹ P ₁? 1² S ₀ and 2³ P ₁?1² S ₀ lines and dielectronic satellites indicates that the electron temperature is anomalously low and that the electron density in emitting plasma increases with shortening the laser pulse. The excitation from the ground state by a small fraction of hot electrons is expected to be the main channel of populating the Ar XVII levels.     

Theory of core photoemission spectra in CeO2

By using the Anderson model with a filled valence band, we calculate the core photoemission spectra of CeO₂, and compare them with experimental results. It is shown that in the ground state of CeO₂ the 4?⁰ and 4?¹ configurations are mixed strongly due to the large hybridization between the 4? states and the valence band. In the final state of the photoemission, the 4?¹ and 4?² configurations are also mixed strongly due to the final state interaction coming from a core hole potential and the large hybridization. The fractional intensity of the 4?⁰ photoemission peak is considerably different from the weight of the 4?⁰ configuration in the ground state because of the strong final state interaction.