An investigation of the quantum J 1 - J 2 - J 3 model on the honeycomb lattice

We have investigated the quantum J ₁ - J ₂ - J ₃ model on the honeycomb lattice with exact diagonalizations and linear spin-wave calculations for selected values of J ₂ / J ₁ , J ₃ / J ₁ and antiferromagnetic (J ₁ > 0) or ferromagnetic (J ₁ < 0) nearest neighbor interactions. We found a variety of quantum effects: “order by disorder" selection of a Néel ordered ground-state, good candidates for non-classical ground-states with dimer long range order or spin-liquid like. The purely antiferromagnetic Heisenberg model is confirmed to be Néel ordered. Comparing these results with those observed on the square and triangular lattices, we enumerate some conjectures on the nature of the quantum phases in the isotropic models. Received 17 November 2000 and Received in final form 21 January 2001     

Pattern formation in the reaction with anisotropic lateral adsorbate-adsorbate interactions

We present Monte Carlo simulations of the formation of (1×2) islands in the case of the 2 A + B ₂ → 2 AB reaction occurring via the Langmuir-Hinshelwood mechanism on a square lattice under steady-state conditions. The model employed takes into account the effect of anisotropic lateral B-B interactions on the rates of B diffusion and elementary reaction events. The results obtained with qualitatively realistic ratio of the rate of elementary reaction steps indicate that the average island size depends on the details of diffusion and reaction dynamics in a similar way as in the earlier studied case of the simplest A + B reaction running via the Eley-Rideal mechanism. Received 4 January 2002 and Received in final form 2 April 2002 Published online 25 June 2002     

Low-temperature specific heat of Sr<Subscript>2</Subscript>RuO<Subscript>4</Subscript>

We report low-temperature measurements 0.07 K ? T ? 2 K of the specific heat, C, of the perovskite superconductor Sr₂RuO₄. Based on a detailed analysis of our data with respect to both sample quality (as measured by T _c = 0.43 K - 1.17 K) and magnetic-field dependence, it is shown that the electronic contribution to the specific heat, which contains the desired information on the gap structure, is superimposed by at least two additional contributions: a Schottky-type hump at T ≈ 0.1 - 0.2 K and a low-temperature upturn in C / T at T < 0.1 K. We discuss possible origins of these additional contributions and their implications for the interpretation of low-temperature C ( T ) data. Received 23 August 2001     

Ab initio determination of an extended Heisenberg Hamiltonian in CuO 2 layers

Accurate ab initio calculations on embedded Cu₄O₁₂ square clusters, fragments of the La₂CuO₄ lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J = 124 meV) previously obtained from ab initio calculations on bicentric clusters and in good agreement with experiment. These calculations predict non negligible antiferromagnetic second-neighbor interaction (J' = 6.5 meV) and four-spin cyclic exchange (K = 14 meV), which may affect the thermodynamic and spectroscopic properties of these materials. The dependence of the magnetic coupling on local lattice distortions has also been investigated. Among them the best candidate to induce a spin-phonon effect seems to be the movement of the Cu atoms, changing the Cu-Cu distance, for which the variation of the nearest neighbor magnetic coupling with the Cu-O distance is Δ J /Δ d _{Cu - O} ∼ 1700 cm^-1?^-1. Received 20 November 2000     

Study of : pronounced differences between the and ground states

We present electrical resistivity and specific heat measurements of alloys on the Rh rich side of the phase diagram of the Ce(Rh_1-xPd_x)₂Si₂ system. We compare these results with those obtained at intermediate and low Rh concentrations. The analysis of the concentration and temperature dependence of the entropy and of the scaling behaviour of C _el ( T ) and ρ( T ) clearly confirm a separation of the magnetic phase diagram into two regions: the region x ≤0.3, showing a concentration independent characteristic temperature for the 4 f-electrons with T ₀ ≈ 45 K, while for x > 0.3, T₀ decreases to T ₀ ( x = 1) ≈ 15 K. At low Pd-content, T_N decreases very rapidly from T _N = 36 K in pure CeRh₂Si₂ to T _N = 18 K at x = 0.1. With higher Pd concentration T_N stabilizes at T _N ≈ 15 K whereas the magnitude of the anomalies in C _el ( T ) and in the susceptibility around T_N are further reduced and disappear at x ≈ 0.3. This differs from the behavior found on the Pd-rich side, where T_N decreases continuously to zero with increasing Rh content. The pronounced differences observed between both phase boundaries and the drastic effect of doping on the Rh rich side suggest an itinerant character in CeRh₂ Si₂, in contrast with the localized character of CePd₂Si₂. Further evidence for the itinerant character of CeRh₂Si₂ is given by the ρ( T ) dependence observed for x ≤0.3, which scales with ρ( T ) of the prototype itinerant compound YCo₂. Received 31 December 2001 / Received in final form 6 July 2002 Published online 19 December 2002 RID="a" ID="a"e-mail: berisso@cab.cnea.gov.ar     

Hyperfine interactions at 181Hf(→181Ta) impurities implanted in Er2O3 and Gd2O3: structural and electronic dependence of the EFG in bixbyite sesquioxides

The time-differential-perturbed γ-γ angular-correlation technique (TDPAC) with ion-implanted ¹⁸¹Hf tracers has been applied to study the hyperfine interactions of ¹⁸¹Ta impurities in the cubic bixbyite structure of Er ₂ O ₃ and Gd ₂ O ₃ . The TDPAC experiments were performed in air in the temperature range 300-1073 K (in the case of Er ₂ O ₃ ) and 300-1173 K (in the case of Gd ₂ O ₃ ). Three electrical-quadrupole interactions were found in each oxide in the whole studied temperature range. Two of them were attributed to the electric-field gradients (EFG) acting on ¹⁸¹Ta probes substitutionally located on the two nonequivalent free-of-defects cation sites of the bixbyite structure. The EFG results are compared with predictions of the point-charge model and discussed together with previous results obtained with the probes ¹¹¹Cd and ¹⁸¹Ta in other isomorphous sesquioxides. The temperature dependence of the hyperfine parameters for both oxides is also discussed in terms of dilatometric expansion data. Received 29 December 2000 and Received in final form 8 March 2001     

Isotope effect for transport and magnetic properties of La 0.35 Pr 0.35 Ca 0.3 MnO 3 thin films

The effect of ¹⁶ O → ¹⁸ O isotope substitution on electrical resistivity, magnetoresistance, and ac magnetic susceptibility was studied for La_0.35Pr_0.35Ca_0.3MnO₃ epitaxial thin films deposited onto LaAlO₃ and SrTiO₃ substrates. For the films on LaAlO₃, the isotope substitution resulted in the reversible transition from a metal-like to insulating state. The applied magnetic field ( H ≥ 2 T) transformed the sample with ¹⁸O back to the metallic state. The films on SrTiO₃ remained metallic at low temperatures for both ¹⁶O and ¹⁸O, but the shift of the resistivity peak corresponding to onset of metallic state exceeded 63 K after ¹⁶ O → ¹⁸ O substitution. The temperature dependence of both resistivity and magnetic susceptibility was characterized by hysteresis, especially pronounced in the case of the films on LaAlO₃. Such a behavior gives certain indications of the phase separation characteristic of interplay between ferromagnetism and charge ordering. Received 11 February 2000 and Received in final form 13 September 2000     

69,71Ga NMR studies of a superconducting Ga 84 cluster compound

We present ^69,71Ga-NMR experiments on microcrystalline samples of the recently discovered supramolecular compound Ga ₈₄ [ N ( SiMe ₃ ) ₂ ] ₂₀ Li ₆ Br ₂ ( thf ) ₂₀ ^. 2 toluene, which is composed of ligand-coordinated Ga₈₄ metal clusters, packed together in a fully ordered crystalline matrix. The compound is highly conducting and even shows superconductivity below T _c ~ 7.2 K. Our preliminary results between 10-300 K show a metallic-like behavior: the nuclear spin-lattice relaxation rate T ₁ ^-1 follows the Korringa law ⁶⁹ ( T ₁ T ) ^-1 = 0.36 s ^-1 K ^-1 , but with a relaxation rate approximately three times smaller than in bulk -Ga metal. No quantum-size effects are observed, the Korringa law being followed down to 10 K, whereas the quantum-gaps for individual clusters should amount to ~ 10 ³ K. These results therefore suggest a transport process based on intermolecular charge transfer, similar as in alkali-doped fullerenes and silicon-clathrates.     

Note on electron impact excitation for transition of Be-like isoelectronic sequence

Relativistic distorted-wave method was used to calculate the electron impact excitation collision strengths for transitions 2 s2 ¹ S0-2 s 2 p ³ P1 of Be-like isoelectronic ions. The target states were described, respectively, by 10-level, 46-level and 133-level MCDF configuration-expansion. The relativistic continuum orbitals were calculated in the potential field of frozen target-ion charge distribution with semi-classical exchange potential. The influence of the target states on this collision process along the isoelectronic sequence was investigated in the above three MCDF configuration-expansion modes. It was found that the configurations in the n =3 and the n =4 complexes have great influence on both the high and the low Z ions but the influence is relatively small for intermediate Z ions. The latter phenomenon was attributed to competition between opposing correlation and relativistic effects on the collision strengths. Received: 25 February 1998 / Received in final form: 18 June 1998     

Magnetization and neutron scattering studies of the pressure effect on the magnetic transition in Er Y Co

Neutron powder diffraction was employed to study the pressure effect on the magnetic transition in the pseudobinary Laves-phase compound Er_0.57Y_0.43Co₂ and to determine the magnetic moments of the Er- and Co-subsystems. Our studies reveal that the onset of long-range magnetic order for both the localized 4 f (Er) and itinerant 3 d (Co) electron moments appears at about the same temperature at ambient pressure. The pressure effect on T_c is found to be negative and equal for both sublattices, namely T _c / p ∼ - 0.4 K/kbar. The values of the magnetic moments of the Er and the Co ions are found = 5.40±0.15μ _B /atom, = 0.50±0.07μ _B /atom and 5.35±0.15μ _B /atom, 0.37±0.09μ _B /atom, for p = 0 and 6 kbar, respectively. Our experimental results give evidence for short-range magnetic order formation at temperatures already above T_c and for a coexistence short- and long-range order below T_c down to 4 K. Received 20 December 2001 / Received in final form 12 June 2002 Published online 31 October 2002 RID="a" ID="a"e-mail: andrew.podlesnyak@psi.ch     

Properties of doubly excited states of H- and He associated with the manifolds from N = 6 up to N = 25

This paper discusses theory and results on ¹P⁰ doubly excited states (DES) in He and in H^- of very high excitation, up to the N = 25 manifold. Our calculations employed full configuration interaction (CI) with large hydrogenic basis sets and produced correlated wavefunctions for the four lowest roots at each hydrogenic manifold by excluding open channels and the small contribution of series belonging to lower thresholds. The suitability of the hydrogenic basis sets for such calculations is justified, apart from their practicality, by the fact that, by computing from them natural orbitals, the results were shown to be the same with those of earlier multiconfigurational Hartree-Fock (MCHF) calculations on low-lying DES. In total, 160 states were computed, most of them for the first time. Their energy spectrum should be of use to possible future photoabsorption experiments. For certain low-lying DES up to N = 13, for which previous reliable results are available, comparison of the calculated energies shows good agreement. The correlated wavefunctions contain systematically chosen single and double excitations from each hydrogenic manifold of interest. From their analysis, we determined the “goodness" of different quantum numbers and the geometry (average angles and radii) as a function of excitation. For the Sinano lu-Herrick ( K , T ) classification scheme, whose basis is a restricted CI with hydrogenic functions and which has thus far been tested only on low-lying DES, we established that, whereas T remains a good index as energy increases, K does not. Consequently, a more flexible than K quantum number is needed in order to account for most of the additional correlation. This number, represented by F = N - K - 1, where N and K are not good numbers anymore, produces consistently a much higher degree of purity than the ( K , T ) scheme does, especially as N increases and as the relative significance of various virtual excitations due to electron correlation increases. Among the four states of each manifold, in all cases in H^- and in most cases in He, the three are of the intrashell type and one is of the intershell type with ( F , T ) = (0, 0). The lowest intrashell states and the lowest intershell states exhibit a wide angle geometry tending to 180 ^° as N ↦∞. Received 10 September 2001 and Received in final form 12 November 2001     

Effects of Ca substitution on the phonon anomalies in the Raman scattering of YBa<Subscript>2</Subscript>Cu<Subscript>4</Subscript>O<Subscript>8</Subscript>

We report on the temperature dependence of the frequencies and linewidths in the phonon Raman scattering for Y _1-y Ca y Ba ₂ Cu ₄ O ₈ system ( y = 0 - 0.15). The phonon anomalies above T _c of the frequencies are observed for the out-of-phase O(2)-O(3) A _g and O(4) A _g modes, and these onset temperatures decrease with increasing Ca content. These features are consistent with the spin-gap behaviors associated with Ca doping reported previously. Furthermore, we find that the smaller gap exists near or just above the Ba phonon frequency at in the undoped samples and its energy increases with Ca doping. Received 9 June 1999     

Element-specific magnetic long- and short-range order and competing interactions in Gd x Eu 1 - x S

We report on an investigation of the magnetic properties of Gd _x Eu _{1 - x} S mixed crystals with compositions in the range of 0.6 < x < 1. For the two samples Gd _0.8 Eu _0.2 S and Gd _0.73 Eu _0.27 S a long-range antiferromagnetic order was observed at low temperatures. Element-specific measurements exhibited a different temperature dependence of the reduced sublattice magnetisation of the two magnetic species. A model calculation and Monte Carlo simulations revealed that the different temperature dependence is due to frustration effects. These frustration effects lead to a breakdown of the long-range order for higher europium contents. For the Gd _0.67 Eu _0.33 S-sample we were able to observe a short-range antiferromagnetic order with correlation lengths of a few 10? with X-ray resonance exchange scattering. Received 25 April 2001 and Received in final form 3 December 2001     

High-pressure study of the non-Fermi liquid material U 2 Pt 2 In

The effect of hydrostatic pressure ( p ? 1.8 GPa) on the non-Fermi liquid state of U₂Pt₂In is investigated by electrical resistivity measurements in the temperature interval 0.3-300 K. The experiments were carried out on single-crystals with the current along ( I || c ) and perpendicular ( I || a ) to the tetragonal axis. The pressure effect is strongly current-direction dependent. For I || a we observe a rapid recovery of the Fermi-liquid T²-term with pressure. A comparison of the data with the magnetotransport theory of Rosch provides evidence for the location of U₂Pt₂In at an antiferromagnetic quantum critical point. For I || c the resistivity increases under pressure, indicating the enhancement of an additional scattering mechanism. Received 2 March 2001 and Received in final form 29 June 2001     

Formation of Cs molecules via Feshbach resonances stabilized by spontaneous emission: theoretical treatment with the Fourier grid method

This paper proposes a general method to investigate Feshbach resonances in atomic collisions similar to Cs(6 s ) + Cs(6 p ) in the thermal or cold regime. In order to compute the predissociation widths of the C ¹ Π _u (6 s + 5 d ) bound vibrational levels of Cs₂, coupled both with the (2) ³ Σ ⁺ _u (6 s + 6 p ) continuum and with the (2) ³ Π _u (6 s + 5 d ) vibrational series, a Fourier grid method is implemented, with an optical potential. A convenient way of optimizing the latter is proposed. A large number of resonances are found and calculations of their cross-sections for stabilization into ground state molecules show that the rate may be important. This confirms the interpretation of Lintz and Bouchiat [Phys. Rev. Lett. 80, 2570 (1998)] who observed dimer formation in cell experiments. Possible generalization to the cold regime relies on the possibility to tune the position of a resonance to coincide with the maximum of the collisional energy distribution. Received 14 February 2002 Published online 28 June 2002     

Intermediate energy (e, 2e) processes on C60: A distorted wave Born approximation study

Triple differential cross-sections (TDCS) for ( e ,2 e ) processes on C₆₀ have been calculated in the plane wave Born and distorted wave Born approximations using a jellium shell model to describe the target valence states. The peculiarities of these TDCS are demonstrated by comparison with results for atomic hydrogen. Ionisation into a resonant state leads to dramatic modifications of the TDCS. This effect could also be observed in a surface ( e ,2 e ) experiment in specular geometry using a thin film of physisorbed C₆₀. Received 14 April 2000 and Received in final form 27 July 2000     

Evolution of ( La 1 - y Pr y ) 0.7 Ca 0.3 MnO 3 crystal structure with A-cation size, temperature, and oxygen isotope substitution

The atomic structure of ( La _{1 - y} Pr _y ) _0.7 Ca _0.3 MnO ₃ compound with 0.5≤ y ≤1 has been systematically studied by neutron powder diffraction in the temperature range from 15 to 293 K. For composition with y = 0.75, the structural analysis was performed on two samples, one containing the natural mixture of oxygen isotopes and the other one 75% enriched by ¹⁸ O. The room temperature structural characteristics of the series, including cell volume, average Mn-O bond distance, and average Mn-O-Mn bond angle, are the linear functions of the < r _A >. Temperature dependencies of these parameters are quite smooth, except for the point T = T _FM , where a jump like changes occur. The isotope enriched samples have been found identical in crystal and magnetic structure down to the temperature of transition of the sample with ¹⁶ O into the metallic ferromagnetic phase. It confirms that different transport and magnetic properties of the samples with ¹⁶ O and ¹⁸ O at low temperature are driven by the different oxygen atoms dynamics solely. Temperature dependencies of the CO and AFM diffraction peak intensities and of the peak widths for compositions close to the metal-insulator boundary ( y ≈ 0.75) indicate the macroscopically phase separated AFM-dielectric + FM-metallic state below T _FM . Received 28 April 2000     

Magnetic phase transition and magnetic structure of ground state in CsDyW O

Magnetic phase transition in the CsDyW₂O₈ magnet has been studied by means of low temperature specific heat C ( T ) measurements. The magnetic ordering temperature of the Dy³⁺ sublattice was established to be 1.34 K. The experimental results indicate on the antiferromagnetic character of interactions between Dy³⁺ ions. The behavior of the C ( T ) dependencies above and below T _N is discussed in frames of different theoretical models. The measurements data on temperature and field dependencies of magnetization are used to calculate the exchange and dipole-dipole interactions energy and to determine the possible magnetic structure of the ground state. Received 7 January 2002 / Received in final form 15 May 2002 Published online 7 September 2002     

Electronic and geometric properties of alkali-C60 molecules

First-principle electronic structure calculations are carried out for M_xC ₆₀ ^q , where M = Li, Na, K and ( x , q ) = (1, 0),(1,±1),(2, 0),(3, - 1),(6, 0),(6, - 1),(12, 0) using the local density functional. The electric dipole moment for MC₆₀ agrees with the experimental results. The calculated Mulliken charge indicates that the bonding of the alkali atom with C₆₀ is mostly ionic except for lithium. The alkali atom prefers to make many bonds with the carbon atoms rather than a single bond with the neighbor carbon atom. The calculated adsorption energy suggest that the metal-metal bonding of sodiums and potassiums on C₆₀ arises for more than the six valence electrons in the alkali atoms. The lithium-lithium bond is, on the other hand, not appeared for x ? 12. The difference in the most stable geometry between lithiums and the other alkali atoms on C₆₀ comes from the covalent character of the lithium-carbon bond.