An ab initio study of magneto-electric coupling of YMnO3\rm YMnO_3

The present paper proposes the direct calculation of the microscopic contributions to the magneto-electric coupling, using ab initio methods. The electrostrictive and the Dzyaloshinskii-Moriya contributions were evaluated individually. For this purpose a specific method was designed, combining DFT calculations and embedded fragments, explicitely correlated, quantum chemical calculations. This method allowed us to calculate the evolution of the magnetic couplings as a function of an applied electric field. We found that in $\rm YMnO_3$ the Dzyaloshinskii-Moriya contribution to the magneto-electric effect is three orders of magnitude weaker than the electrostrictive contribution. Strictive effects are thus dominant in the magnetic exchange evolution under an applied electric field, and by extension on the magneto-electric effect. These effects remain however quite small and the modifications of the magnetic excitations under an applied electric field will be difficult to observe experimentally. Another important conclusion is that the amplitude of the magneto-electric effect is very small. Indeed, it can be shown that the linear magneto-electric tensor is null due to the inter-layer symmetry operations.Comment: J. Phys. Cond. Matter 201

Correlation and Dimerization Effects on the Physical Behavior of the NR4[Ni(dmit)2]2NR_4 [Ni(dmit)_2]_2 Charge Transfer Salts : A DMRG Study of the Quarter-Filling t-J Model

The present work studies the quasi one-dimensional $Ni(dmit)_2$-based compounds within a correlated model. More specifically, we focus our attention on the composed influence of the electronic dimerization-factor and the repulsion, on the transport properties and the localization of the electronic density in the ground-state. Those properties are studied through the computation of the charge gaps (difference between the ionization potential and the electro-affinity: IP-EA) and the long- and short-bond orders of an infinite quarter-filled chain within a $t-J(t,U)$ model. The comparison between the computed gaps and the experimental activation energy of the semiconductor $NH_2Me_2 [Ni(dmit)_2]_2$ allows us to estimate the on-site electronic repulsion of the $Ni(dmit)_2$ molecule to $1.16eV$.Comment: 13 pages, 4 figures, RevTe

Ultrafast non-linear optical signal from a single quantum dot: exciton and biexciton effects

We present results on both the intensity and phase-dynamics of the transient non-linear optical response of a single quantum dot (SQD). The time evolution of the Four Wave Mixing (FWM) signal on a subpicosecond time scale is dominated by biexciton effects. In particular, for the cross-polarized excitation case a biexciton bound state is found. In this latter case, mean-field results are shown to give a poor description of the non-linear optical signal at small times. By properly treating exciton-exciton effects in a SQD, coherent oscillations in the FWM signal are clearly demonstrated. These oscillations, with a period corresponding to the inverse of the biexciton binding energy, are correlated with the phase dynamics of the system's polarization giving clear signatures of non-Markovian effects in the ultrafast regime.Comment: 10 pages, 3 figure

Phase distortions of attosecond pulses produced by resonance-enhanced high harmonic generation

Resonant enhancement of high harmonic generation can be obtained in plasmas containing ions with strong radiative transitions resonant with harmonic orders. The mechanism for this enhancement is still debated. We perform the first temporal characterization of the attosecond emission from a tin plasma under near-resonant conditions for two different resonance detunings. We show that the resonance considerably changes the relative phase of neighbouring harmonics. For very small detunings, their phase locking may even be lost, evidencing strong phase distortions in the emission process and a modified attosecond structure. These features are well reproduced by our simulations, allowing their interpretation in terms of the phase of the recombination dipole moment

ArI2(X)→Ar+I2(B) photodissociation: Comparison between linear and T-shaped isomers dynamics

An attempt was made to compute the spectra and product state distributions on semiempirical and ab initio electronic potential energy surfaces for both linear and T-shaped ArI2(X) isomers. It was shown that whereas the T-shaped isomer dynamics is dominated by resonances, dissociation of the linear isomer involves competition between a fast direct process and slower vibrational predissociation of near-linear resonances.This work has been supported by DGICYT @Ministerio de Educación y Ciencia (MEC), Spain, under Grant No. PB95- 0071, INTAS under Grant No. 97-31573 and the SpanishFrench PICASSO project No. HF1999-0132. One of authors (A.A.B) also thanks MEC for sabbatical fellowship.Peer Reviewe

Phonons in the multiferroic langasite Ba_3\_3NbFe_3\_3Si_2\_2O_14\_{14} : evidences for symmetry breaking

The chiral langasite Ba$\_3$NbFe$\_3$Si$\_2$O$\_{14}$ is a multiferroic compound. While its magnetic order below T$\_N$=27 K is now well characterised, its polar order is still controversial. We thus looked at the phonon spectrum and its temperature dependence to unravel possible crystal symmetry breaking. We combined optical measurements (both infrared and Raman spectroscopy) with ab initio calculations and show that signatures of a polar state are clearly present in the phonon spectrum even at room temperature. An additional symmetry lowering occurs below 120~K as seen from emergence of softer phonon modes in the THz range. These results confirm the multiferroic nature of this langasite and open new routes to understand the origin of the polar state

Incremental expansions for Hubbard-Peierls systems

The ground state energies of infinite half-filled Hubbard-Peierls chains are investigated combining incremental expansion with exact diagonalization of finite chain segments. The ground state energy of equidistant infinite Hubbard (Heisenberg) chains is calculated with a relative error of less than $3 \cdot 10^{-3}$ for all values of $U$ using diagonalizations of 12-site (20-site) chain segm ents. For dimerized chains the dimerization order parameter $d$ as a function of the onsite repulsion interaction $U$ has a maximum at nonzero values of $U$, if the electron-phonon coupling $g$ is lower than a critical value $g_c$. The critical value $g_c$ is found with high accuracy to be $g_c=0.69$. For smaller values of $g$ the position of the maximum of $d(U)$ is approximately $3t$, and rapidly tends to zero as $g$ approaches $g_c$ from below. We show how our method can be applied to calculate breathers for the problem of phonon dynamics in Hubbard-Peierls systems.Comment: 4 Pages, 3 Figures, REVTE