Theoretical study of phonon spectra in ferromagnetic nanoparticles

Based on the spin-phonon model we analyze the influence of surface and size effects on the phonon properties of ferromagnetic nanoparticles. A Green's function technique in real space enables us to calculate the renormalized phonon energy and its damping depending on the temperature and the anharmonic spin-phonon interaction constants. With decreasing particle size the phonon energy can decrease or increase for different surface spin-phonon interaction constants, whereas the damping increases always. The influence of an external magnetic field is discussed, too. The theoretical results are in reasonable accordance to experimental data.     

Interface polarons in a realistic heterojunction potential

The ground states of interface polarons in a realistic heterojunction potential are investigated by considering the bulk and the interface optical phonon influence. A self-consistent heterojunction potential is used and an LLP-like method is adopted to obtain the polaron effect. The numerical computation has been done for the Zn_1-xCd_xSe/ZnSe system to obtain the polaron ground state energy, self energy and effective mass parallel to the interface. A simplified coherent potential approximation is developed to obtain the parameters of the ternary mixed crystal and the energy band offset of the heterojunction. It is found that at small Cd concentration the bulk longitudinal optical phonons give the main contribution for lower areal electron densities, whereas the interface phonon contribution is dominant for higher areal electron densities. The interface polaron effect is weaker than the effect obtained by the three dimensional bulk phonon and by the two dimensional interface phonon models. Received 17 September 1998     

Anharmonic excitations in the FPU and FK models

The properties of vibrational localized (breathers) and traveling (anharmonic phonons) waves are discussed in an infinite, one-dimensional, monoatomic crystal for the Fermi-Pasta-Ulam and Frenkel-Kontorova models. The shooting and finite difference schemes have been implemented to reckon the displacement fields of breathers and anharmonic phonons, respectively. These tools provide localized and traveling waves proving to be indefinitely stable in simulations carried out by solving the equations of motion. The emphasis is laid on the role of the cubic and quartic terms of the anharmonic potential which turn out to oppose and to shore up the restoring force, respectively. The case of vibrational modes arising in an anharmonic crystal subject to a soft phonon induced instability is also addressed. Received 7 November 2001 and Received in final form 5 February 2002 Published online 6 June 2002     

A theoretical explanation of the surface diffusion mechanism in metal electrodes in contact with electrolytes

A theoretical explanation for the surface diffusion mechanism observed in columnar structured metal electrodes in contact with electrolytes is given. The potential energy of a surface metal atom on which ions forming part of the supporting electrolyte are adsorbed is described by means of an anharmonic oscillator curve whereas the energy of a surface metal atom liberated from any adsorption interaction is approximated by a harmonic oscillator energy fuction. Geometric arguments allow to define a symmetry factor δ for which experimental values were previously obtained. A qualitative interpretation of the value of δ has been made.     

Dispersion and thermal resistivity in silicon nanofilms by molecular dynamics

On nanoscale, thermal conduction is affected by system size. The reasons are increased phonon scattering and changes in phonon group velocity. In this paper, the in-plane thermal resistivity of nanoscale silicon thin films is analyzed by molecular dynamics (MD) techniques. Modifications to the dispersion relation are calculated directly with MD methods at high temperature. The results indicate that the dispersion relation starts to change for very thin films, at around two nanometers. The reasons are band folding and phonon confinement. Thermal resistivity is analyzed by the direct non-equilibrium method, and the results are compared to kinetic theory with modified dispersion relations. Thermal resistivity is affected by both surface scattering and dispersion. Moreover, in thin films, the characteristic vibrational frequency decreases, which in standard anharmonic scattering models indicates a longer relaxation time and affects the resistivity. The results indicate that in very thin films, the resistivity becomes highly anisotropic due to differences in surface scattering. In two cases, surface scattering was found to be the most important mechanism for increasing thermal resistivity, while in one case, phonon confinement was found to increase resistivity more than surface scattering.     

Quantum corrected cell model for an anharmonic generalized Lennard-Jones solid

A simple method is proposed to dispose the quantum effect and anharmonic effect at the same time. Considering the quantum effect is remarkable only at low temperature, and tends to zero at high temperature, the potential energy of an atom is expanded harmonically to consider the quantum effect of solids within the harmonic oscillator framework. The anharmonic effect is remarkable only at high temperature, and tends to zero at low temperature, it was disposed by using a classical approximation. The universal formalism is applied to the generalized Lennard-Jones solid. The comparison shows that the results with and without anharmonic effect are in agreement with each other at some low temperature, to which the Einstein model is applicable. The results without anharmonic effect become divergent at slightly higher temperatures; however, the results including anharmonic effect are in good agreement with the experimental data of solid xenon. The method proposed in this paper can be extended to other potentials to develop practical molecular thermodynamic equations of state for solids.     

Theoretical study of NMR relaxation due to rattling phonons

We calculate the NMR relaxation rate due to quadrupolar coupling of the nucleus to a local, strongly anharmonic phonon mode. As a model potential for a “rattling” motion we consider a square-well potential. We calculate the free phonon Green's function analytically and derive the low and high temperature limits of the NMR relaxation rate. It is shown that the temperature dependence of the NMR relaxation rate possesses a peak in contrast to harmonic phonons but in qualitative agreement with a recent NMR study on KOs₂O₆. We discuss the influence of phonon renormalization due to electron-phonon interaction.     

Path integral computation of phonon anharmonicity

The partition function of an oscillator disturbed by a set of electron particle paths has been computed by a path integral formalism which permits to evaluate at any temperature the relevant cumulant terms in the series expansion. The low temperature cutoffs in the anharmonic cumulant series are determined fulfilling the constraint of the third law of thermodynamics. The general method here proposed has been applied to the semiclassical Su-Schrieffer-Heeger model whose time dependent source current is linear in the oscillator displacement field. We find that this peculiar current induces large electron-phonon anharmonicities on the phonon subsystem. As a signature of anharmonicity the phonon heat capacity shows a peak whose temperature location strongly varies with the strength of the e-ph coupling. Since the electron hopping potential provides a sizeable background in the low and intermediate temperature range, such a peak is partly smeared in the total heat capacity. Low energy oscillators are more sensitive to anharmonic perturbations.Received: 7 January 2004, Published online: 3 August 2004PACS: 71.20.Rv Polymers and organic compounds - 31.15.Kb Path-integral methods - 63.20.Kr Phonon-electron and phonon-phonon interactions     

Ground state description of bound polarons in parabolic quantum wires

The Feynman-Haken variational path integral theory is, for the first time, generalized to calculate the ground-state energy of an electron coupled simultaneously to a Coulomb potential and to a longitudinal-optical (LO) phonon field in parabolic quantum wires. It is shown that the polaronic correction to the ground-state energy is more sensitive to the electron-phonon coupling constant than the Coulomb binding parameter and monotonically stronger as the effective wire radius decreases. We apply our calculations to several semiconductor quantum wires and find that the polaronic correction can be considerably large. Received 16 November 1998     

A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters

Using the noncentral embedded atom model potential recently proposed by Besson and Morillo for bulk alloys (), we performed computer simulations to predict the ground-state configurations of and clusters (). The computed structures of clusters are in general agreement with such theoretical results as have been obtained by density functional calculations (i.e. for ). The results for Fe-rich clusters show surface segregation of Al, which is in keeping with the findings of a previous study of clusters. Received 29 April 1999     

Time-Dependent Variational Approach to Ground-State Phase Transition and Phonon Dispersion Relation of the Quantum Double-Well Model

The ground-state phase transition and the phonon dispersion relation of the quantum double-well model are studied by means of the time-dependent variational approach combined with a Hartree-type many-body trial wavefunction. The single-particle state is taken to be a frozen Jackiw-Kerman wavefunction. Under the condition of minimum uncertainty relation, we obtain an effective classical Hamiltonian for the system and equations of motion for the particle＇s expectation values. It is shown that the effective substrate potential transits from a symmetric double-well potential to a symmetric single-well potential, and the ground state exhibits a transition from a broken symmetry phase to a restored symmetry phase as increasing the strength of quantum fluctuations. We also obtain the phonon dispersion relations and the phonon gaps at the two phases.     

TiC lattice dynamics from ab initio calculations

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in a supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes. Received 23 February 1998     

Generation of harmonics and chaos in the dynamics of anharmonic surfaces

Effective equations of motion of a surface atom placed in an anharmonic surface potential are derived for three kinds of substrates (i) continuous dispersionless, (ii) discrete with nearest neighbours harmonic interactions, and (iii) a substrate showing a strong spatial dispersion. The resulting equations of motion are differential equations in the case (i) and Volterra Integro-Differential Equations (VIDE) in the cases (ii) and (iii). Examples of non-linear surface response to phonons coming from the bulk are given for the dispersionless substrate.     

Fuchs-Kliewer phonon spectrum of Co3O4(110) single crystal surfaces by high resolution electron energy loss spectroscopy

The Fuchs-Kliewer phonon spectrum of single crystal Co₃O₄(110) has been analyzed by high resolution electron energy loss spectroscopy (HREELS) and the four fundamental phonon losses have been identified at 26.8, 47.5, 71.1 and 84.7 meV (216, 383, 573 and 683 cm⁻¹). This is the first HREELS study reported for an intrinsic spinel single-crystal surface with primary focus on the Fuchs-Kliewer phonon structure. The Co₃O₄ crystal is first characterized by Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS) and low-energy electron diffraction (LEED), which establish the composition, cleanliness, and order of the (110) surface. Electron scattering is then used to obtain a series of well-resolved Fuchs-Kliewer phonon spectra over 2.25-14.25 eV incident electron energy range. The variation in phonon intensity with primary beam energy is shown to agree with that predicted by dielectric theory.     

Effective electron Hamiltonian for a quasi one-dimensional system. The (TMTSF)2X and the (TMTTF)2X systems

In this paper we have introduced a variational approach to investigate the ground state of a model which includes both the Holstein electron-phonon interaction and the extended Hubbard electron-electron interaction. We have considered a variational state for the phonon subsystem which generalizes the previous used forms. This state allows to take into account the possibility of extended phonon mediated correlations. The effective electron Hamiltonian, which we have obtained, includes first and second neighbor electron-electron interaction terms. We have treated exactly, through a Lanczos method, this effective model in the one-dimensional case. We have applied our method to two Bechgaard salts and in these cases we have estimated the correlation parameters. We have shown that the introduction of electron-phonon interaction allows an estimate of the on site U and nearest-neighbor V Coulomb repulsion, which are in agreement with the experimental optical spectra of the above mentioned two compounds. Received: 30 October 1997 / Revised: 28 January 1998 / Accepted: 10 April 1998     

Periodic orbits of the hydrogen molecular ion

Based on our previous work [Yiwu Duan, J.M. Yuan, C.G. Bao, Phys. Rev. A 52, 3497 (1995)], we study deeply the periodic orbits of the hydrogen molecular ion within the Born-Oppenheimer approximation (BOA). The Thiele-Burrau's transformation is introduced to regularize the singularities associated with the Coulomb potential terms and to transform the problem into a direct product of a pendulum and an anharmonic oscillator. This facilitates the analysis of the bifurcation properties of the periodic orbits. Some more details are also given about the calculation of the semiclassical density-of-state distribution using the Berry-Tabor formula. Received: 5 February 1999     

Energy features of a loaded quantum anharmonic oscillator

A quantum anharmonic oscillator in the ground state has been considered under the conditions of loading with an external force. The wave functions have been calculated for different forces, and the eigenvalues of the energy of the system have been determined as a function of the load. It has been established that the zero-point energy of the oscillator varies linearly with a variation in the force (decreases under tension and increases under compression) and that the average kinetic and potential components of the energy are also characterized by linear variations.     

Sodium in a strong magnetic field

We investigate the effects of a magnetic field with low to intermediate strength on several spectroscopic properties of the sodium atom. A model potential is used to describe the core of sodium, reducing the study of the system to an effective one-particle problem. All states with principal quantum numbers n = 3, 4, 5, 6 and 7 are studied and analysed. A grid of twenty values for the field strength in the complete regime B = 0 - 0.02 a.u. is employed. Ionisation energies, transition wavelengths and their dipole oscillator strengths are presented. Received 5 November 2002 Published online 4 February 2003     

Asymptotic behaviour and general properties of harmonic generation susceptibilities

We use the Kubo response function formalism to derive the asymptotic behaviour of the harmonic generation susceptibilities to all orders n. The results show a stringent correspondence with the ones previously obtained from the classical anharmonic oscillator model. They are characterized by a dependence and a coefficient proportional to the trace of the (n+1)th derivative of the potential energy on the equilibrium density matrix. Using the above results we derive new Kramers-Kr?nig relations and sum rules for all orders of harmonics susceptibilities. Received 17 April 2000     

The dynamical Casimir-Polder force in relativistic atomic motion near the surface of a thick plate

The dynamical Casimir-Polder force between a neutral atom (in the ground state) and a thick plate in relativistic motion of the atom in the direction parallel to the surface has been calculated. The material properties have been considered in the framework of the oscillator model of the atom and the Drude dielectric function for a plate. The limiting cases of the nonrelativistic velocity and perfectly conducting material of the plate have been discussed. A complex dependence of the force on the velocity (energy), the distance, and the material properties of the surface has been found.