Investigations on the soft-mode mechanism of the ferroelectric phase transition in

Dielectric and Raman spectroscopic measurements have been performed to investigate the ferroelectric phase transition in . Single crystals were grown by the zone melting method. The frequency dependence of the dielectric permittivity from 1 MHz to 1 GHz has been studied in a temperature range between 265 and 285 K. A Debye like dielectric dispersion was found, showing a critical slowing down around K. Polarized Raman spectra have been taken between 220 and 310 K. Two softening modes have been found, one of A- and another one of B / B g-symmetry. The phase transition mechanism in can be classified as partially order-disorder and partially displacive, confirming former structural results. It resembles strongly that of monoclinic . Received: 7 April 1998 / Revised: 5 June 1998 / Accepted: 16 June 1998     

Spin correlations in the two-dimensional spin-5/2 Heisenberg antiferromagnet

We report a neutron scattering study of the instantaneous spin correlations in the two-dimensional spin S =5/2 square-lattice Heisenberg antiferromagnet Rb₂MnF₄. The measured correlation lengths are quantitatively described, with no adjustable parameters, by high-temperature series expansion results and by a theory based on the quantum self-consistent harmonic approximation. Conversely, we find that the data, which cover the range from about 1 to 50 lattice constants, are outside of the regime corresponding to renormalized classical behavior of the quantum non-linear model. In addition, we observe a crossover from Heisenberg to Ising critical behavior near the Néel temperature; this crossover is well described by a mean-field model with no adjustable parameters. Received: 3 March 1998 / Received in final form: 4 May 1998 / Accepted: 19 May 1998     

Island distance in one-dimensional epitaxial growth

The typical island distance in submonolayer epitaxial growth depends on the growth conditions via an exponent . This exponent is known to depend on the substrate dimensionality, the dimension of the islands, and the size i^* of the critical nucleus for island formation. In this paper we study the dependence of on i^* in one-dimensional epitaxial growth. We derive that for and confirm this result by computer simulations. Received: 26 May 1998 / Accepted: 23 June 1998     

Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations

Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe_1-xNi_x. While first-principles calculations allow to identify those structures having the lower total energy, molecular-dynamics simulations can be used to trace out the dependence of the transformation on temperature, composition, concentration of defects etc. We have used the method of the semi-empiric embedded-atom potential in the molecular-dynamics simulations which yields remarkable good results for the structural changes. Received: 3 February 1998 / Revised: 4 May 1998 / Accepted: 24 June 1998     

Soft modes and phonon interactions in studied by neutron scattering

The low frequency lattice dynamics and its relationship to the second order paraelectric-to-ferroelectric transition in Sn₂P₂S₆ is studied. The dispersion branches of the acoustic and lowest lying optical phonons in the a^*-c^* plane have been obtained in the ferroelectric phase, for x-polarized phonons. Close to the phase transition a considerable softening is found for the lowest optical mode (P_x), comparable to the behaviour observed in previous Raman investigations. As found previously in Sn₂P₂Se₆, a strong coupling between the TO(P_x) and TA(u_xz) phonons is observed, although, apparently, not strong enough to lead to an incommensurate phase. The soft TO(P_x) mode at the zone center is observed. The temperature dependence of its frequency and damping shows that the transition is not entirely displacive. At low temperatures an unusual apparent negative LO-TO splitting is observed which is shown to arise from the coupling of the x-polarized soft mode to the nearby z-polarized optical phonon. For comparison, the soft TO(P_x) dispersion in the a^*-b^* plane is measured in both the paraelectric and ferroelectric phases. Consistent frequency changes and LO-TO splitting are observed, revealing a significant interaction between the TA(u_yx) and LA(u_xx) acoustics branches and the TO and LO soft optic branches, respectively. In contrast, the nearby y-polarized optic branch shows almost no temperature dependence. Finally, the influence of piezoelectric effects on the limiting acoustic slopes in the ferroelectric phase is discussed. Received: 11 May 1998 / Revised and Accepted: 15 June 1998     

Reaction and inelastic processes in the collision O () + O ()

A reduced dimensionality model is used to study the reaction OO O ₃ ( X1A1 ) + O( ³ P ) by means of time-dependent and time-independent quantum-mechanical methods. State-selected probabilities and rate constants are obtained for the reactive process as well as for the inelastic collision in which the vibrationally excited oxygen loses one or more quanta. It is found that the experimentally observed jump in depletion rates above a critical value of v could be partially explained by the vibrational relaxation rather than reaction. Reaction only becomes important for relatively high translational energies and therefore the calculated rates are too small at the temperatures of interest. It is concluded, however, that the reaction saddle point region in the potential energy surface plays a crucial role in the enhancement of vibrational relaxation. Received: 3 February 1998 / Revised: 27 March 1998 / Accepted: 15 May 1998     

Twin-correlations in atoms

We discuss the possibility of preparing an atomic sample of atoms with minimum fluctuations in the difference between populations of two levels. A first scheme involves absorption of twin beams of light, and it presents a variant of a recent proposal for atomic spin squeezing within an excited state manifold [Kuzmich et al., Phys. Rev. Lett. 79, 4782 (1997)]. A second scheme involves atoms with two stable states, and we suggest that by use of quantum non-demolition detection and feed-back optical pumping, we may ensure a perfect agreement between the number of atoms in these two states. Received: 14 May 1998 / Revised: 10 August 1998 / Accepted: 8 October 1998     

The temperature dependence of the perpendicular giant magnetoresistance in Co/Cu multilayered nanowires

A theory, based on earlier work by Valet and Fert, is first presented to describe the influence of temperature on the perpendicular giant magnetoresistance (GMR) in multilayers. Then we present GMR measurements performed at T=77 K and at room temperature on Co/Cu multilayered nanowires with layer thicknesses ranging from a few nm to 1 μm. We use our model to obtain a good quantitative fit to the experimental results in both the short spin diffusion length limit and out of this limit. We discuss the temperature dependence of the bulk parameters, the scattering spin asymmetry coefficient and spin diffusion length in the Co layers. Received: 25 January 1998 / Accepted: 6 May 1998     

Structural study of the ferroelectric instability in SnPSe

The structural change occurring in between the paraelectric and the ferroelectric phases is investigated by means of X-ray diffraction. Details of the structure in both phases are obtained and the role of the lone pair is discussed in the light of structural data. In agreement with the 2/ m to m symmetry lowering, polar displacements are found within the m plane away from a particular crystallographic direction but antiparallel displacements occur also. These results are discussed in the frame of the phenomenological theory which predicts a particular temperature dependence of the dielectric polarization in this crystal. Received: 10 July 1998     

How popular is your paper? An empirical study of the citation distribution

Numerical data for the distribution of citations are examined for: (i) papers published in 1981 in journals which are catalogued by the Institute for Scientific Information (783,339 papers) and (ii) 20 years of publications in Physical Review D, vols. 11-50 (24,296 papers). A Zipf plot of the number of citations to a given paper versus its citation rank appears to be consistent with a power-law dependence for leading rank papers, with exponent close to -1/2. This, in turn, suggests that the number of papers with x citations, N(x), has a large-x power law decay , with . Received: 12 May 1998 / Accepted: 12 May 1998     

Local field dynamics in a resonant quantum tunneling system of magnetic molecules

We observed non-exponential relaxation for a quantum tunneling molecular magnetic system at very low temperatures and argue that it results from evolving intermolecular dipole fields. At the very beginning of the relaxation, the magnetization follows a square-root time dependence. A simple model is developed for the intermediate time range that is in good agreement with the data over 4 decades in time. Detailed numerical calculations as well as measurements are presented which indicate unusual correlation effects in these systems. Received: 15 May 1998 / Revised: 10 July 1998 / Accepted: 11 July 1998     

Application of B-splines finite basis sets to relativistic two-photon decay rates of level in hydrogenic ions

A theoretical study of the one- and two-photon spontaneous emission rates from the 2 s1/2 state of one-electron ions is presented. High-precision values of the relativistic emission rates for ions with nuclear charge Z up to 100 are obtained through the use of finite basis sets for the Dirac equation constructed from B-splines. Furthermore, we analyze the influence of the inclusion of quantum electrodynamics corrections in the initial and final state energies. Received: 6 January 1998 / Accepted: 31 March 1998     

Moment-volume instabilities in alloys with compositions around the C14 laves phase

We measured the thermal expansion and the specific heat of Ti_xFe_100-x alloys with x = 30.5, 32.5 and 35, all with hexagonal C14 laves phase structure (MgZn₂) like TiFe₂, and determine the temperature dependence of the magnetic contributions to the thermal expansion and the specific heat c_mag. For fixed composition and c mag ( T ) show the same type of behavior, demonstrating that both anomalies are of the same microscopic nature. They originate from moment-volume fluctuations (antiferromagnetic Invar-effect) as a comparison with total energy calculations as a function of atomic volume and moment for TiFe₂ reveals. Received: 26 January 1998 / Accepted: 17 April 1998     

Cooperative diffusion in weakly charged polyelectrolyte gels

A general expression for the cooperative diffusion constant of weakly charged gels is derived as a function of the thermodynamic parameters such as polyelectrolyte concentration, salt concentration, ionic strength, and the degree of crosslinking. In the low concentration range it decreases with the monomer concentration. Received: 30 January 1998 / Revised: 4 May 1998 / Accepted: 6 May 1998     

Isotope effects on the electronic critical points of germanium: Ellipsometric investigation of the and transitions

Within the past years the optical excitations of electrons have been measured for semiconductor samples of different isotope compositions. The isotope shift observed have been compared with calculations of the effects of electron-phonon interaction on the electronic band structure. While qualitative agreement has been obtained, some discrepancies remain especially concerning the E₁ and transitions. We have remeasured the effect of isotope mass on the E₁ and transitions of germanium with several isotopic compositions. The results, obtained by means of spectroscopic ellipsometry, confirm that the real part of the gap self-energies induced by electron-phonon interaction is larger than found from band structure calculations, while the imaginary part agrees with those calculations, which are based on a pseudopotential band structure and a bond charge model for the lattice dynamics. Our results agree with predictions based on the measured temperature dependence of the gaps. We compare our data for E₁ and with results for the lowest direct (E₀) and indirect (E_g) gaps. The measured values of and increase noticeably with increasing isotope mass. Similar effects have been observed in the temperature dependence of in and . A microscopic explanation for this effect is not available. Received: 6 March 1998 / Revised: 27 April 1998 / Accepted: 15 May 1998     

Magnetization dynamics below of EuO and EuS

Between 4.2 K and the Curie temperatures of the cubic Heisenberg ferromagnets EuS and EuO, their homogeneous dynamic susceptibilities have been investigated by means of a broad-band reflectometer operating from 0.1 GHz to 40 GHz. For internal magnetic fields larger than the anisotropy fields H A ( T ) of both materials, their static susceptibilities exhibit a -divergence, which reveals quantitatively the dominance of dipolar-anisotropic spin-wave fluctuations. displays a Lorentzian shape the damping frequency of which obeys scaling in terms of .The scaling function agrees quantitatively with work by Frey and Schwabl [#!FS88!#] for dipolar Heisenberg ferromagnets at temperatures above T_c. Building upon their approach, the resonance frequency of the Lorentzian can be related to a memory effect in the damping determined by the large value of the relaxation rate of the longitudinal magnetization fluctuations . For EuS, this relation is substantiated directly by inelastic neutron scattering. All these features reveal the hitherto uncovered importance of the dipolar anisotropic fluctuations below T_c of ferromagnets. Received: 4 March 1998 / Accepted: 12 May 1998     

Calculation of the contributions from high-n dielectronic satellites to the resonance line in helium-like iron

A simplified relativistic configuration interaction method is used to study the dielectronic satellite transition processes. In this method, the infinite resonant doubly excited states can be calculated, and furthermore, the whole high-n dielectronic satellite transition processes can be treated conveniently by interpolation (rather than extrapolation) in the frame of Quantum Defect Theory. As an example, we calculate the contributions from high-n dielectronic satellites to the resonance line in helium-like iron, and the results are in good agreement with the experimental measurements. Received: 16 April 1998 / Revised: 8 September 1998 / Accepted: 14 September 1998     

Predictions of geometrical structures and ionization potentials for small barium clusters Ba

The geometrical structure of ground state Ba_n clusters (n =2-14) has been predicted from various types of calculations including two ab initio approaches used for the smaller sizes namely HF+MP2( n =2-6), DFT (LSDA)( n =2-6, 9) and one model approach HF+pairwise dispersion used for all sizes investigated here. The lowest energy configurations as well as some isomers have been investigated. The sizes n =4, 7 and 13 are predicted to be the relatively more stable ones and they correspond to the three compact structures: the tetrahedron, the pentagonal bipyramid and the icosahedron. The growth behavior from Ba₇ to Ba₁₃ appears to be characterized by the addition of atoms around a pentagonal bipyramid leading to the icosahedral structure of Ba₁₃ which is consistent with the observed size-distribution of barium clusters. Values for vertical ionization potentials calculated for n =2-5 at the CI level are seen to be in quite good agreement with recent measures. Received: 14 May 1997 / Received in final form: 2 February 1998 / Accepted: 27 February 1998