Pressure-induced modifications of crystal and magnetic structure of oxygen deficient La<Subscript>0.7</Subscript>Sr<Subscript>0.3</Subscript>MnO<Subscript>3-d</Subscript> manganites

The crystal and magnetic structures of the oxygen deficient manganites La_0.7Sr_0.3MnO_3-d (d = 0.15, 0.20) have been studied by means of powder neutron diffraction over the 0–5.2 GPa pressure and 10–290 K temperature ranges. La_0.7Sr_0.3MnO_2.85 exhibits a coexistence of rhombohedral and tetragonal (I4/mcm) crystal structures and below T_g ~ 50 K a spin glass state is formed. La_0.7Sr_0.3MnO_2.80 exhibits a tetragonal (I4/mcm) crystal structure. Below T_g ~ 50 K a phase separated magnetic state is formed, involving coexistence of C-type AFM domains with spin glass domains. In both compounds the crystal structure and magnetic states remain stable upon compression. The factors leading to the formation of different magnetic states in La_0.7Sr_0.3MnO_3-d (d = 0.15, 0.20) and their specific high pressure behavior, contrasting with that of the stoichiometric A_0.5Ba_0.5MnO₃ (A = Nd, Sm) compounds showing pressure-induced suppression of the spin glass state and the appearance of the FM state, are analysed.     

Multi electron capture processes in slow collisions between X<Superscript>7+</Superscript> (X = N,O and Ne) ions with C<Subscript>60</Subscript>

Electron capture processes in collision between slow X⁷⁺ (X = N, O and Ne) ions and C₆₀ fullerene have been investigated using coincident measurements of the number n of ejected electrons, the mass and charge of the multicharged C₆₀ ^r+ recoil ions and their fragments C_m ⁱ⁺ and the final charge state of the outgoing projectiles X^(q-s)+ ( ). The collision velocity is about 0.4 a.u. The partial cross-sections σ_r ^s , corresponding to r electrons transferred to the projectile with only s electrons stabilized, have been measured. Cross-sections for collisions “inside” and those “outside” the C₆₀ cage have been separated by analyzing the kinetic energy of the outgoing projectile. The mean final charge state for frontal collisions has been measured to 3.1, 2.6 and 2.5 for N⁷⁺, O⁷⁺ and Ne⁷⁺ respectively. These results show the importance of the core effect on the stabilisation processes of captured electrons.     

Structural and magnetic properties of \lbrackEr|Tb\rbrackmultilayers

We have investigated the structural and magnetic properties of Er|Tb multilayers by different scattering methods. Diffuse X-ray scattering under grazing incidence reveals the interface structure in Er|Tb bilayers and trilayers, indicating vertically correlated roughness between the Er and Tb interfaces. The magnetic properties of Er_nEr|Tb_nTb superlattices have been studied as a function of the superlattice composition (indices denote the number of atomic layers). Coupled ferromagnetic structures exist in all investigated samples. The phase transition temperature varies with the Tb layer thickness. Modulated magnetic order is short range for all samples beside the Er₂₀|Tb₅ superlattice, the sample with the smallest Tb layer thickness. We observe dipolar antiferromagnetic coupling between single ferromagnetic Tb layers in all samples, with the onset of this ordering depending on the Tb layer thickness. Due to competing interactions, exchange coupling is limited to the interface near region. Therefore long range modulated magnetic order is observed in the Er₂₀|Tb₅ superlattice only, where the interface regions overlap. The distinct differences to the magnetic structure of an Er_0.8Tb_0.2 alloy film are explained by a highly anisotropic arrangement of neighbouring atoms due to the correlated roughness.     

Softlanding and STM imaging of Ag<Subscript> 561</Subscript> clusters on a C<Subscript> 60</Subscript> monolayer

The low energy deposition of silver cluster cations with 561 (±5) atoms on a cold fullerene covered gold surface has been studied both by scanning tunneling microscopy and molecular dynamics simulation. The special properties of the C₆₀/Au(111) surface result in a noticeable fixation of the clusters without a significant change of the cluster shape. Upon heating to room temperature we observe a flattening or shrinking of the cluster samples due to thermal activation. Similar changes were observed also for mass selected Ag clusters with other sizes. For comparison we also studied Ag islands of similar size, grown by low temperature deposition of Ag atoms and subsequent annealing. A completely different behavior is observed with much broader size distributions and a qualitatively different response to annealing.     

Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2

The formation mechanism, geometric structures, and electronic properties of a metal-substituted fullerene C₅₈Fe₂ have been studied using frontier orbital theory (FOT) and density functional theory (DFT). FOT predicts that two Fe atoms prefer to substitute the two carbons of a [6,6] double bond of C₆₀ yielding a structure denoted as C₅₈Fe₂-3, which is different from the two equivalent substitution sites, i.e., the sites on the opposite of C₆₀ cage or in the nearest neighboring sites of a pentagonal ring for C₅₈X₂ (X=N and B), and also different from the cross sites of a hexagonal ring for C₅₈Si₂. Five possible structures of C₅₈Fe₂ are optimized using DFT to see whether FOT works. The DFT calculations support the prediction of FOT. The Mulliken charge of Fe atom in C₅₈Fe₂-3 shows that the two Fe atoms of C₅₈Fe₂-3 lose 0.70 electron to the carbons of the cage, and the net spin populations of Fe atom indicate that each Fe atom has 1.11 μ_B magnetic moments, while each of the four nearest neighboring carbons has magnetic moments. Thus, the two Fe atoms have ferromagnetic interaction with each other, and have weak antiferromagnetic interaction with their four nearest neighboring carbons, leaving 2.0 μ_B magnetic moments for the molecule.     

Modeling of the structure and electronic structure of condensed phases of small fullerenes C<Subscript>28</Subscript> and Zn@C<Subscript>28</Subscript>

A comparative analysis of the stability factors and electronic structure of two possible crystalline forms of small fullerene C₂₈ and endohedral fullerene Zn@C₂₈ with diamond and lonsdaleite structures is performed using a cluster model. Atoms of elements that, when placed inside C₂₈ cages, have no significant effect on the stability of free small-fullerene molecules are shown to be able to dramatically change the electronic properties and reactivity of the C₂₈ skeleton and to be favorable for forming small-fullerene crystalline modifications, which are covalent crystals. In contrast, if the presence of foreign atoms inside C₂₈ cages stabilizes the isolated nanoparticles, then molecular crystals (such as C₆₀ fullerites) are formed due to weak van der Waals forces.     

Stuffed fullerene structures for medium-sized silicon clusters

The structural properties of medium-sized silicon clusters (Si₄₀, Si₄₅ and Si₅₀) have been studied using an unbiased global genetic algorithm search incorporated with a tight-binding model, followed by gradient-corrected density functional calculations. Stuffed fullerene cages are obtained as energetically favorite structures. The stuffing/cage ratio (m/n for Si_m@Si_n) can be understood by a space filling picture. The present results, along with our recent works on Si_N (N=27-39) clusters [20], suggest that stuffed fullerene cages are the preferred structural growth pattern of medium-sized silicon clusters.     

Gas-sensing studies on SnO<Subscript>2</Subscript> or NASICON-type composite materials

NASICON powders were prepared by solid-state synthesis, a fraction was ion exchanged by Li or K, verified by X-ray diffraction and energy dispersive X-ray analysis, blended with tin oxide powder, transferred to thick film pastes, and dispensed on a commercial sensor substrate (Heraeus, Germany). Simultaneous gas sensitivity measurements on nine SnO₂/NASICON-type (, x = 0, 2.2, 3, M = Li, Na, K) composites in thermocyclic sensor operation mode by exposure to different concentrations of Ethanol, Toluene, Propylene, CO, and H₂ in humidified synthetic air show a strong correlation of the gas-sensing properties with the mobile ion concentration and type of the solid electrolyte additive.     

Spin structure function of deuteron g<Subscript>1</Subscript><Superscript>d</Superscript> from COMPASS

New results on the longitudinal inclusive spin asymmetry A ₁ ^d in the range 1 < Q ² < 100(GeV/c)^2 and 0.004 < x < 0.7 are presented. From these results we derive the spin-dependent structure function g ₁ ^d which we use to evaluate the scale-invariant flavor-singlet axial charge . The contribution of the measured region is evaluated by a QCD fit of the world data. The data were obtained by the COMPASS experiment at CERN using a 160GeV polarized muon beam scattered off a large double-cell polarized ⁶LiD target. The results are in agreement with those from previous experiments and improve considerably the statistical accuracy in the region x < 0.03.     

Hyperfine quenching of the 4s4p <Superscript>3</Superscript>P<Subscript>0</Subscript> level in Zn-like ions

In this paper, we used the multiconfiguration Dirac-Fock method to compute with high precision the influence of the hyperfine interaction on the [Ar] P₀ level lifetime in Zn-like ions for stable and some quasi-stable isotopes of nonzero nuclear spin between Z=30 and Z=92. The influence of this interaction on the [Ar] P P₀ separation energy is also calculated for the same ions.     

Magnetic order in thin films of the heavy fermion superconductor UNi<Subscript>2</Subscript>Al<Subscript>3</Subscript>

Resonant magnetic X-ray scattering was employed to investigate the magnetic state of epitaxial a^* oriented thin films of the heavy fermion superconductor UNi₂Al₃. The observed incommensurate propagation vector as well as the Ne l temperature correspond to those of bulk samples. The 1200 film shows magnetic order with a correlation length >800 ? parallel to the growth axis. Out of the three possible magnetic domains the one with the moment direction perpendicular to the film surface is not realized.     

Mo6S6 nanowires: structural, mechanical and electronic properties

The properties of nanowires were investigated with ab initio calculations based on the density-functional theory. The molecules build weakly coupled one-dimensional chains, like and Mo₆S_9-xI_x, and the crystals are strongly uniaxial in their mechanical and electronic properties. The calculated moduli of elasticity and resilience along the chain axis are c₁₁ = 320 GPa and E_R = 0.53 GPa, respectively. The electronic band structure and optical conductivity indicate that the crystals are good quasi-one-dimensional conductors. The frequency-dependent complex dielectric tensor ε, calculated in the random-phase approximation, shows a strong Drude peak in ε_∥, i.e., for the electric field polarised parallel to the chain axis, and several peaks related to interband transitions. The electron energy loss spectrum is weakly anisotropic and has a strong peak at the plasma frequency ħω_p ≈20 eV. The stability analysis shows that is metastable against the formation of the layered .     

Structural changes during phase transitions and the critical and noncritical order parameters in the (NH<Subscript>4</Subscript>)<Subscript>3</Subscript>Nb(O<Subscript>2</Subscript>)<Subscript>2</Subscript>F<Subscript>4</Subscript> crystal

The structures of two phases of the (NH₄)₃Nb(O₂)₂F₄ crystal, namely, the parent cubic phase and the most distorted low-temperature phase, have been determined from data of an X-ray diffraction experiment performed for a powder sample. The profile and structural parameters have been refined according to the procedure implemented in the DDM program. The results obtained have been discussed with invoking the group-theoretical analysis of the complete order parameter condensate, which takes into account the critical and noncritical atomic displacements and allows the interpretation of the obtained experimental data. It has been found that the most probable sequence of structural transformations occurring in the crystal can be schematically represented in the following form:

Electronic structure and half-metallic property of Si<Subscript>3</Subscript>CaC<Subscript>4</Subscript>

The electronic structures and magnetic properties of Si₃CaC₄ in zinc-blende phase has been studied by employing the first-principles method based on density functional theory (DFT). The calculations predict stable ferromagnetic ground state in Si₃CaC₄, resulting from calcium substitution for silicon. The calculated total magnetic moment is 2.00 μ _B per supercell, which mainly arises from the Ca and neighboring C atoms. Band structures and density of states studies show half-metallic (HM) ferromagnetic property for Si₃CaC₄. The ferromagnetic coupling is generally observed between the Ca and C atoms. The ferromagnetism of Si₃CaC₄ can be explained by the hole-mediated double exchange mechanism. The sensitivity of half-metallicity of Si₃CaC₄ as a function of lattice constant is also discussed, and the half-metallicity can be kept in a wider lattice constant range.     

Remeasurement of the half-life of the 615 keV level in <Superscript>181</Superscript>Ta

The lifetimes of the 615 and 619 keV levels in ¹⁸¹Ta have been remeasured by using a - delayed coincidence set up with fast plastic (Pilot U) and BaF₂ detectors. The presently measured values for both levels have been found to be in strong disagreement with results reported earlier. For the 615 keV level, the half-life has been found to be ns in striking contrast to the earlier reported value of 17.6 s. The half-life of the 619 keV level has been found to be ps, whereas values of 0.87 ns and 2.4 ns were reported previously. The nanosecond half-life of the 615 keV level has been confirmed from a separate measurement by employing a NaI(Tl)-Pilot U detector combination. The importance of lifetime measurements for the 615 keV level in perturbed angular correlation studies is discussed.Received: 17 December 2003, Revised: 19 April 2004, Published online: 19 October 2004PACS: 23.20.-g Electromagnetic transitions - 21.10.Tg Lifetimes     

Upconversion blue emission dependence on the pump mechanism for Tm<Superscript>3+</Superscript>-heavy-doped NaY(WO<Subscript>4</Subscript>)<Subscript>2</Subscript> crystal

Upconversion blue emissions of Tm³⁺-ion-heavy-doped NaY(WO₄)₂ crystals are investigated with three different near-infrared pump mechanisms. The dependence of upconversion efficiency on the pump mechanism is analyzed from the scope of the concentration quenching effect. Three cross-relaxation processes, , , and , which influence the upconversion dominantly in the Tm³⁺-heavy-doped system, are demonstrated theoretically and experimentally. The results indicate that Yb³⁺ ions can weaken the concentration quenching effect of Tm³⁺ ions significantly so that the blue emission efficiency can be enhanced by one order of magnitude. At the same time, the wavelength of the pump source also has considerable influence on both the population of some crucial energy levels and the upconversion mechanism. Experiments show that the upconversion blue emission in Tm³⁺/Yb³⁺ co-doped NaY(WO₄)₂ crystal under 980-nm laser diode excitation is the most intensive of these three different near-infrared pump mechanisms. The conclusions are confirmed by spectra measurements and calculations of Judd–Ofelt theory and Miyakawa–Dexter theory. PACS 42.70.Hj; 78.55.-m     

Investigation of the high-p<Subscript>T</Subscript> strange baryon anomalies at RHIC

Results from RHIC have shown that there is an enhanced baryon/meson ratio in the intermediate transverse momentum range (2<p_T<6 GeV/c) in Au+Au collisions at both  =130 and 200 GeV. This was initially demonstrated by measurements of the p̄/π^- ratio which was then extended in p_T by the Λ/K⁰ _S ratio. The data were successfully described by models utilising different hadronization mechanisms: those having recombination of quarks and others having an interplay between flow, jet quenching and incorporating baryon junction loops. The strange particle data from the first Au+Au run at  =200 GeV gave tantalising hints that the observed enhancement of baryons compared to mesons was diminished by a p_T of 6 GeV/c, but a lack of statistics in this range made a definitive statement impossible. Here we present an extended analysis of identified strange baryons and mesons in Au+Au collisions at  =200 GeV using data obtained by the STAR experiment from the 2004 running period. The increase in statistics extends the measurement of Λ hyperons out to at least 7 GeV/c and K⁰ _S mesons out to 9 GeV/c. This data allows us to place limits on the range where in-vacuum fragmentation functions are applicable and the effect of baryon dominance is reduced. We also discuss the prospects for making these measurements using multiply-strange baryons and mesons (Ω and ϕ).     

Metal-insulator transition in the low-dimensional organic conductor (TMTSF)<Subscript>2</Subscript>FSO<Subscript>3</Subscript> probed by infrared microspectroscopy

We present measurements of the infrared response of the quasi-one-dimensional organic conductor (TMTSF)₂FSO₃ along (E ) and perpendicular (E ) to the stacking axis as a function of temperature. Above the metal-insulator transition related to the anion ordering the optical conductivity spectra show a Drude-like response. Below the transition an energy gap of about 1500 cm^-1 (185 meV) opens, leading to the corresponding charge transfer band in the optical conductivity spectra. The analysis of the infrared-active vibrations gives evidence for the long-range crystal structure modulation below the transition temperature and for the short-range order fluctuations of the lattice modulation above the transition temperature. We also report about a new infrared mode at around 710 cm-1 with a peculiar temperature behavior, which has so far not been observed in any other (TMTSF)₂X salt showing a metal-insulator transition. A qualitative model based on the coupling between the TMTSF molecule vibration and the reorientation of electrical dipole moment of the FSO₃ anion is proposed, in order to explain the anomalous behavior of this new mode.     

Decay of metastable states in Nd II

The difficulty associated with an accurate determination of transition rates for forbidden lines in lowly ionized heavy elements is illustrated in the case of Nd II. We have investigated the radiative decay of the low-lying metastable levels in Nd⁺ including the two levels K_11/2 and I_13/2. In these two particular cases, using different theoretical approaches, we find that the decay is dominated by the M1 channels but that the E2 contributions are of the same order of magnitude. These levels have also been studied experimentally by lifetime measurements with the heavy ion storage ring CRYRING of Stockholm University. The difficulties encountered when performing such experiments are underlined and discussed.     

Domain matching epitaxy of cubic Mg<Subscript>x</Subscript>Zn<Subscript>1-x</Subscript>O films on LaAlO<Subscript>3</Subscript> by pulsed laser deposition

Wide band gap Mg_xZn_1-xO alloy films were grown on LaAlO₃(100) (LAO) substrates by pulsed laser deposition. Structural characterization by X-ray and electron diffraction reveals a single cubic phase of c-Mg_xZn_1-xO (c-MZO) with composition x>0.6 and heteroepitaxial relationships of (100)_c-MZO (100)_LAO (out-of-plane) and (011)_c-MZO (010)_LAO (in-plane). The strain relaxation is analyzed in detail under the framework of domain matching epitaxy. The sequence of 5/4, 4/3 domains observed departs from the ideal 1:4 ratio, indicating a complex strain relaxation mechanism. PACS 71.55.GS; 74.25.GZ; 81.15.Fg