$\mathsf{La_{0.5}Sr_{0.5}CoO_{3}}$: A ferromagnet with strong irreversibility

Large spin systems as given by magnetic macromolecules or two-dimensional spin arrays rule out an exact diagonalization of the Hamiltonian. Nevertheless, it is possible to derive upper and lower bounds of the minimal energies, i.e. the smallest energies for a given total spin S. The energy bounds are derived under additional assumptions on the topology of the coupling between the spins. The upper bound follows from “n-cyclicity", which roughly means that the graph of interactions can be wrapped round a ring with n vertices. The lower bound improves earlier results and follows from “n-homogeneity", i.e. from the assumption that the set of spins can be decomposed into n subsets where the interactions inside and between spins of different subsets fulfill certain homogeneity conditions. Many Heisenberg spin systems comply with both concepts such that both bounds are available. By investigating small systems which can be numerically diagonalized we find that the upper bounds are considerably closer to the true minimal energies than the lower ones. Received 22 October 2002 / Received in final form 4 April 2003 Published online 20 June 2003 RID="a" ID="a"e-mail: jschnack@uos.de     

Interaction of magic gold cluster with Si$_\mathsf{60}$ cage

First-principles studies are performed on Au₁₂W@Si₆₀ by using projector-augmented wave (PAW) method and generalized gradient approximation for the exchange-correlation energy. The geometry, electronic structure, orbital hybridization, and charge transfer are discussed. It is found that the magic Au₁₂W cluster interacts strongly with Si, thus stabilizes Si₆₀ cage structure. Meanwhile the metal cluster is dissociated when encapsulated in the Si₆₀ cage, and charges are transferred from the Si cage to the metal atoms.Received: 30 December 2003, Published online: 17 February 2004PACS: 61.48. + c Fullerenes and fullerene-related materials - 36.40.Cg Electronic and magnetic properties of clusters - 61.46. + w Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals - 71.20.Tx Fullerenes and related materials; intercalation compounds     

Magnetic order in RCr\mathsf{_{2}}Si\mathsf{_{2}} intermetallics

The magnetic structure and ordering temperatures of three intermetallic compounds which crystallize in the tetragonal ThCr₂Si₂ structure, TbCr₂Si₂, HoCr₂Si₂ and ErCr₂Si₂, have been determined by neutron diffraction, differential scanning calorimetry and magnetization measurements. The Cr-sublattice orders anti-ferromagnetically with Néel temperatures of 758 K for TbCr₂Si₂, 718 K for HoCr₂Si₂ and 692 K for ErCr₂Si₂. Chromium atoms located at 4d crystallographic sites are aligned anti-parallel along the c-axis, with G_ZCr magnetic modes. In contrast with metallic bcc Cr, the refined room temperature value of the ordered Cr moment is anomalously large for all three compounds. No long range magnetic order of the R sublattice in TbCr₂Si₂ and HoCr₂Si₂ is observed, whilst the Er sublattice in ErCr₂Si₂ orders independently of the Cr sublattice below 2.4 K with moments ferromagnetically aligned in the basal plane.Received: 4 November 2003, Published online: 30 January 2004PACS: 75.25. + z Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source X-ray scattering, etc.) - 75.30.Cr Saturation moments and magnetic susceptibilities - 75.50.Ee Antiferromagnetics     

Relaxation of photoexcited Na$_\mathsf{3}$F

This paper describes the spectroscopy of Na₃F both in the frequency and time domains. The photoionization efficiency curve shows two thresholds, associated to two isomers. The excited electronic states of the C_2v isomer have been probed by photodepletion spectroscopy, and the results are used to analyze a time-resolved study of photoexcited Na₃F, probed by photoionization. The pump-probe signal clearly shows damped oscillations, the period of which is fitted to fs, close to twice the previously measured bending mode of Na₂F [1], while the relaxation time is fs.Received: 31 October 2003, Published online: 6 January 2004PACS: 36.40.Qv Stability and fragmentation of clusters - 33.50.-j Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion)     

Temperature and field dependence of the magnetic properties of Nd \mathsf{_{2-x}}Ce\mathsf{_{x}}CuO\mathsf{_4}

We have investigated the magnetic ordering of Nd_2-x Ce _x CuO₄ for x = 0, 0.09, 0.13, 0.15 and 0.18 by neutron diffraction at low temperatures down to 33 mK and under magnetic field up to 5 tesla applied along [1,-1,0] crystallographic direction. At zero applied magnetic field Cu magnetic sublattice orders at , 210, 130 and 105 K for x = 0, 0.09, 0.13, 0.15, respectively. No long range magnetic order of the Cu could be detected for x = 0.18. The magnetic order of Nd was found in all samples, with a gradual increase of the polarized magnetic moment with decreasing temperature, saturating around 1 K. Hyperfine induced nuclear polarization of the Nd nuclear spin has been observed below about 400 mK for samples with x = 0, 0.13, 0.15 and 0.18. Field variation of the intensities of the principal and superstructure reflections of Nd_2-x Ce _x CuO₄ at millikelvin temperatures shows a field-induced second-order double-k to single-k phase transition at H _c = 0.75 and 0.56 tesla for samples with x = 0 and 0.15, respectively at T = 50 mK. We have also investigated the polarization of the Nd electronic sublattice due to the field of the Cu sublattice by the element specific X-ray resonant magnetic scattering investigation with synchrotron radiation.Received: 9 April 2004, Published online: 14 December 2004PACS: 75.25. + z Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source X-ray scattering, etc.)T. Chatterji: Has changed his surname from Chattopadhyay to Chatterji.     

Interplay between structural and magnetic properties of Lu\mathsf{_{2}}Fe \mathsf{_{17}} at high pressure

A crystal structure of Lu₂Fe₁₇ was studied by means of neutron powder diffraction method in the pressure range up to 1.65 GPa and ambient temperature. Modification of the magnetic properties corresponding to the pressure-induced change of the crystal structure of Lu₂Fe₁₇ is analysed on the basis of local moment model in the mean field approximation. The experimentally observed suppression of FM state and stabilization of the non-collinear AFM state under high pressure in Lu₂Fe₁₇ can be explained qualitatively from model calculations. FM and non-collinear AFM states in Lu₂Fe₁₇ are found to be nearly degenerate at ambient pressure with the estimated difference between the total energy minima of mRyd and the application of high pressure removes this degeneracy in the favor of non-collinear AFM state.Received: 6 September 2004, Published online: 5 November 2004PACS: 61.50.Ks Crystallographic aspects of phase transformations; pressure effects - 75.25. + z Spin arrangements in magnetically ordered materials - 61.12.Ld Neutron diffraction     

Insulating surface layer on single crystal K $\mathsf{_{3}}\mathsf{C}\mathsf{_{60}}$

Using angle-dependent photoemission spectra of core and valence levels we show that metallic, single crystal K³C₆₀ is terminated by an insulating or weakly-conducting surface layer. We attribute this to the effects of strong intermolecular correlations combined with the average surface charge state. Several controversies on the electronic structure are thereby resolved.Received: 16 July 2004, Published online: 5 November 2004PACS: 71.20.Tx Fullerenes and related materials; intercalation compounds - 73.20.-r Electron states at surfaces and interfaces - 79.60.Bm Clean metal, semiconductor, and insulator surfaces     

Precursor diamagnetism above the superconducting transition in YNi_\mathsf{2}B_\mathsf{2}C

High-resolution SQUID magnetization measurements in a single crystal of YNi₂B₂C around the superconducting transition are reported. The diamagnetic magnetization -M _fl at constant field H as a function of temperature and isothermal magnetization curves -M _fl vs. H are used to derive insights on precursor phenomena approaching the bulk transition temperature K. The precursor diamagnetism is found strongly enhanced with respect to the conventional Ginzburg-Landau value for Gaussian fluctuations and the curves -M _fl vs. H exhibit an upturn with the field and hysteretic effects up to T ^* = 15.4 K. These results are interpreted in terms of a non-zero order parameter in superconducting droplets above the bulk T _c . These droplets are likely to be related to inhomogeneities resulting from small amount of boron to carbon substitutions.Received: 23 April 2003, Published online: 15 October 2003PACS: 74.40.+k Fluctuations (noise, chaos, nonequilibrium superconductivity, localization, etc.) - 74.20.De Phenomenological theories (two-fluid, Ginzburg-Landau, etc.) - 74.25.Ha Magnetic properties     

Ion trap nuclear resonance on $\mathsf{^{151}Eu^ + }$

Laser-microwave double resonance techniques applied to a cloud of a natural mixture of Eu ⁺ isotopes confined in a Penning trap has been used to induce and detect nuclear Zeeman transitions. In spite of the complex level structure of Eu ⁺ and overlapping spectra from the two isotopes five different transitions could be observed from which the nuclear magnetic moment can be derived. We obtain for ¹⁵¹ Eu ⁺ g _I = 1.377 34(6) demonstrating the potential for high accuracy of the technique. The experiment can be considered as a feasibility test that precise spectroscopy data using the ion storage technique can be obtained of very complex ions and under unfavourable conditions.Received: 13 June 2003, Published online: 12 August 2003PACS: 32.60. + i Zeeman and Stark effects - 32.10.Dk Electric and magnetic moments, polarizability     

Charge density plateaux and insulating phases in the $\mathsf{t-J}$ model with ladder geometry

We discuss the occurrence and the stability of charge density plateaux in ladder-like t-J systems (at zero magnetization M = 0) for the cases of 2- and 3-leg ladders. Starting from isolated rungs at zero leg coupling, we study the behaviour of plateaux-related phase transitions by means of first order perturbation theory and compare our results with Lanczos diagonalizations for t-J ladders (N = 2 × 8) with increasing leg couplings. Furthermore we discuss the regimes of rung and leg couplings that should be favoured for the appearance of the charge density plateaux.Received: 28 July 2003, Published online: 8 December 2003PACS: 71.10.Fd Lattice fermion models (Hubbard model, etc.) - 71.27. + a Strongly correlated electron systems; heavy fermions - 75.10.-b General theory and models of magnetic ordering - 75.10.Jm Quantized spin models     

Accurate asymptotic ground state potential curves of Cs$\mathsf{_2}$ from two-colour photoassociation

Over 100 high lying level energies of the lowest electronic states and in Cs₂ are determined in a -like scheme two-colour photoassociation spectroscopy. The results are analyzed with a coupled channel model using an asymptotic approach, based on nodal lines. From this analysis we determine the long range dispersion coefficient C₆ to 6846.2 15.6 a.u. We also obtain the first experimental determination of the amplitude of the asymptotic exchange term.Received: 4 November 2003, Published online: 20 January 2004PACS: 34.20.-b Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions - 32.80.Pj Optical cooling of atoms; trapping - 03.65.Ge Solutions of wave equations: bound states     

Photodissociation and photoionization of sodium coated C $_\mathsf{60}$ clusters

At the Prague Asterix Laser System Center (PALS) the Asterix iodine laser delivering up to 700 J/0.5 ns is used as a pump source for X-ray laser experiments and applications. The prepulse technique was applied which is known to improve the neon-like X-ray laser output at the J = 0-1 transition dramatically. Since Zn slab targets were used the operating wavelength was 21.2 nm. A prepulse having up to 20 J precedes the main pulse by 10 ns. The main beam and the prepulse beam are focussed by two different optical systems separately and their foci are superimposed at the target surface. By implementing a half-cavity set-up for double-pass amplification using a Mo/Si multilayer mirror - which can be used for more than 100 shots - the X-ray laser output was more than 10 times stronger than at the single pass in a 30 mm long plasma. Double-pass amplification was observed to be most efficient when the pump pulse duration was at least 150 ps longer than the round trip time ( ≈ 260 ps) in the half-cavity. Under this fundamental condition the X-ray laser reached saturation in the double-pass regime containing approx. 4 mJ energy which has been proved to be enough for future applications. In this contribution, the X-ray laser features like divergence in two dimensions, the beam quality (symmetry), the pointing angle and the integrated intensity giving an estimation of the output energy are investigated over 110 shots. To characterize the stability of the X-ray laser the shot distribution, the mean value and the standard deviation for these parameters are evaluated. For 18 shots in a series - what was achievable during one day - the corresponding values are given, and a statistical analysis carrying out a chi-squared test characterize the Zn X-ray laser as a robust tool suitable for applications. In the future it is planned to allocate X-ray laser beam time to external research groups. Received 17 May 2002 / Received in final form 10 September 2002 Published online 6 November 2002 RID="a" ID="a"e-mail: praeg@fzu.cz     

A theoretical study of the Y$\mathsf{_{3}}$O clusters

Hybrid density functional calculations are performed to study the structural and electronic properties of neutral, anionic and cationic Y₃O clusters. The most stable structures of these clusters are found to be triply bridging oxygen atom structures with C_S symmetry. The ground states of Y₃O, Y₃O^- and Y₃O ⁺ are doublet (²A), triplet (³A) and singlet (¹A), respectively. The calculated electron affinities and ionization potentials are in good agreement with the available experimental data. Time-dependent density functional theory is used to calculate the low-lying excited states. A theoretical assignment for the features in the experimental photoelectron spectra is given.Received: 5 November 2003, Published online: 20 January 2004PACS: 36.40.Mr Spectroscopy and geometrical structure of clusters - 31.15.Ew Density-functional theory - 34.50.Gb Electronic excitation and ionization of molecules; intermediate molecular states (including lifetimes, state mixing, etc.)     

Influence of vacancies on the electronic structure of Co ZrSn Heusler alloys

The electronic structure of the Co_2-xZrSn Heusler alloys has been studied by X-ray photoelectron spectroscopy (XPS). XPS valence band spectra can be compared with ab initio electronic structure calculations using the linearized muffin-tin orbital (LMTO) method. The calculated magnetic moments per Co atom agree well with the moments obtained from experiment. The LMTO calculations also show the energy shifts of the Co, Zr and Sn valence electron states towards the Fermi level when the concentration of vacancies increases in these alloys. Received 9 March 1999 and Received in final form 6 May 1999     

Magnetism in Rh clusters under hydrostatic deformations

The magnetic behavior of rhodium clusters Rh_N (N = 4-38) under hydrostatic deformations was investigated. The starting cluster structures were obtained from an evolutionary search algorithm applied to a Gupta potential. The spin-polarized electronic structure and related magnetic properties were calculated using a self-consistent spd tight-binding Hamiltonian within the unrestricted Hartree-Fock approximation. The magnetic behavior was analyzed in terms of the interdependence between the geometrical parameters and the electronic structure. Anomalous magnetic effects were found in some cases. Received 5 August 2002 / Received in final form 10 January 2003 Published online 4 March 2003 RID="a" ID="a"e-mail: berlanga@dec1.ifisica.uaslp.mx     

The 2-site Hubbard and $\mathsf{t}$-$\mathsf{J}$ models

The fermionic and bosonic sectors of the 2-site Hubbard model have been exactly solved by means of the equation of motion and Greens function formalism. The exact solution of the t-J model has been also reported to investigate the low-energy dynamics. We have successfully searched for the exact eigenoperators, and the corresponding eigenenergies, having in mind the possibility to use them as an operatorial basis on the lattice. Many local, single-particle, thermodynamical and response properties have been studied as functions of the external parameters and compared between the two models and with some numerical and exact results. It has been shown that the 2-site Hubbard model already contains the most relevant energy scales of the Hubbard model: the local Coulomb interaction U and the spin-exchange one . As a consequence of this, for some relevant properties (kinetic energy, double occupancy, energy, specific heat and entropy) and as regards the metal-insulator transition issue, it has resulted possible to almost exactly mime the behavior of larger systems, sometimes using a higher temperature to get a comparable level spacing. The 2-site models have been also used as toy models to test the efficiency of the Greens function formalism for composite operators. The capability to reproduce the exact solutions, obtained by the exact diagonalization technique, gives a firm ground to the approximate treatments based on this formalism.Received: 16 July 2003, Published online: 30 January 2004PACS: 71.10.-w Theories and models of many-electron systems - 71.10.Fd Lattice fermion models (Hubbard model, etc.)     

Defects in nanocrystalline SnO$\mathsf{_{2}}$ studied by Tight Binding

In this work we present a study of the properties of defective nanostructures. The material chosen to this purpose, i.e. SnO₂, has practical applications and many of them rely on the spontaneous formation of vacancies. Therefore, crystalline grains with shape and size comparable to the experimental ones have been considered. According to the bulk properties, the grains lattice has the rutile structure and may also include vacancy defects. The calculations describe the effects of the structural grain parameters, i.e. size and shape, as well as of the defect type, on the grain cohesion and are based on a Tight Binding method. The comparison with Density Functional calculations, also carried out in the course of this study, illustrates the limits of both methods when used for these complex structures.Received: 7 October 2004, Published online: 23 December 2004PACS: 61.46. + w Nanoscale materials: clusters, nanoparticles and nanocrystals - 31.10. + z Theory of electronic structure, electronic transitions and chemical bonding - 31.15.Ew Density functional theory     

Magnetic and exchange studies in amorphous $\mathsf{Co_{80-x}Ho_xB_{20}}$ alloys

Amorphous Co_80-x Ho _x B₂₀ alloys were prepared by melt spinning technique and their magnetic properties have been studied. The magnetic compensation occurs at about x=8. Antiferromagnetic coupling between Co and Ho prevails and breaks at relatively high-fields. The mean field theory has been used to explain the temperature dependence of the magnetization. The exchange interactions between Co-Co and Co-Ho atom pairs have been evaluated.Received: 7 June 2003, Published online: 9 September 2003PACS: 75.50.Kj Amorphous and quasicrystalline magnetic materials - 75.30.Et Exchange and superexchange interactionsS. Sayouri: ssayouri@yahoo.com     

Effect of interfacial alloying on the surface plasmon resonance of nanocrystalline Au-Ag multilayer thin films

Nanocrystalline Au and Ag in multilayer thin film form with Au/Ag/Au structure were prepared by high pressure (∼40 Pa) d.c. sputtering techniques. The Ag concentrations in Ag_xAu_1-x films were changed from x = 0 to 1. These multilayer films with varying Ag concentration showed significant changes in microstructures obtained from TEM and XRD analyses. The optical absorption spectra of these multilayer films showed a single plasmon band confirming the formation of Au-Ag alloy. We ascribe this alloying to the interfacial reactions in nanophase limited at the Au-Ag interface. The red-shift and broadening of the plasmon bands with the increase in silver concentration could be associated to the increase in size of the nanoparticles and its distribution. The observed red shift in the plasmon band may be associated with the change in electronic structure at the Au-Ag interface due to configuration mixing of the atomic energy levels of Au and Ag. Received 17 October 2002 / Received in final form 26 February 2003 Published online 23 May 2003 RID="a" ID="a"e-mail: msakp@mahendra.iacs.res.in     

Optical properties of 4 Å single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations

The structural, electronic, and optical properties of 4 ? single-walled carbon nanotubes (SWNTs) contained inside the zeolite channels have been studied based upon the density-functional theory in the local-density approximation (LDA). Our calculated results indicate that the relaxed geometrical structures for the smallest SWNTs in the zeolite channels are much different from those of the ideal isolated SWNTs, producing a great effect on their physical properties. It is found that all three kinds of 4 ? SWNTs can possibly exist inside the Zeolite channels. Especially, as an example, we have also studied the coupling effect between the ALPO₄-5 zeolite and the tube (5,0) inside it, and found that the zeolite has real effects on the electronic structure and optical properties of the inside (5,0) tube. Received 26 January 2003 Published online 11 April 2003 RID="a" ID="a"e-mail: yxptl@hotmail.com