Giant Ferroelectric Polarization of CaMn7O12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction

By extending our general spin-current model to non-centrosymmetric spin dimers and performing density functional calculations, we investigate the causes for the helical magnetic order and the origin of the giant ferroelectric polarization of CaMn7O12. The giant ferroelectric polarization is proposed to be caused by the symmetric exchange striction due to the canting of the Mn4+ spin arising from its strong Dzyaloshinskii-Moriya (DM) interaction. Our study suggests that CaMn7O12 may exhibit a novel magnetoelectric coupling mechanism in which the magnitude of the polarization is governed by the exchange striction, but the direction of the polarization by the chirality of the helical magnetic order.Comment: Accepted for publication in Phys. Rev. Let

Excitons in quasi-one dimensional organics: Strong correlation approximation

An exciton theory for quasi-one dimensional organic materials is developed in the framework of the Su-Schrieffer-Heeger Hamiltonian augmented by short range extended Hubbard interactions. Within a strong electron-electron correlation approximation, the exciton properties are extensively studied. Using scattering theory, we analytically obtain the exciton energy and wavefunction and derive a criterion for the existence of a $B_u$ exciton. We also systematically investigate the effect of impurities on the coherent motion of an exciton. The coherence is measured by a suitably defined electron-hole correlation function. It is shown that, for impurities with an on-site potential, a crossover behavior will occur if the impurity strength is comparable to the bandwidth of the exciton, corresponding to exciton localization. For a charged impurity with a spatially extended potential, in addition to localization the exciton will dissociate into an uncorrelated electron-hole pair when the impurity is sufficiently strong to overcome the Coulomb interaction which binds the electron-hole pair. Interchain coupling effects are also discussed by considering two polymer chains coupled through nearest-neighbor interchain hopping $t_{\perp}$ and interchain Coulomb interaction $V_{\perp}$. Within the $t$ matrix scattering formalism, for every center-of-mass momentum, we find two poles determined only by $V_{\perp}$, which correspond to the interchain excitons. Finally, the exciton state is used to study the charge transfer from a polymer chain to an adjacent dopant molecule.Comment: 24 pages, 23 eps figures, pdf file of the paper availabl

Thorium-doping induced superconductivity up to 56 K in Gd1-xThxFeAsO

Following the discovery of superconductivity in an iron-based arsenide LaO1-xFxFeAs with a superconducting transition temperature (Tc) of 26 K[1], Tc was pushed up surprisingly to above 40 K by either applying pressure[2] or replacing La with Sm[3], Ce[4], Nd[5] and Pr[6]. The maximum Tc has climbed to 55 K, observed in SmO1-xFxFeAs[7, 8] and SmFeAsO1-x[9]. The value of Tc was found to increase with decreasing lattice parameters in LnFeAsO1-xFx (Ln stands for the lanthanide elements) at an apparently optimal doping level. However, the F- doping in GdFeAsO is particularly difficult[10,11] due to the lattice mismatch between the Gd2O2 layers and Fe2As2 layers. Here we report observation of superconductivity with Tc as high as 56 K by the Th4+ substitution for Gd3+ in GdFeAsO. The incorporation of relatively large Th4+ ions relaxes the lattice mismatch, hence induces the high temperature superconductivity.Comment: 4 pages, 3 figure

Inelastic X-Ray Scattering Study of Exciton Properties in an Organic Molecular crystal

Excitons in a complex organic molecular crystal were studied by inelastic x-ray scattering (IXS) for the first time. The dynamic dielectric response function is measured over a large momentum transfer region, from which an exciton dispersion of 130 meV is observed. Semiempirical quantum chemical calculations reproduce well the momentum dependence of the measured dynamic dielectric responses, and thus unambiguously indicate that the lowest Frenkel exciton is confined within a fraction of the complex molecule. Our results demonstrate that IXS is a powerful tool for studying excitons in complex organic molecular systems. Besides the energy position, the IXS spectra provide a stringent test on the validity of the theoretically calculated exciton wave functions.Comment: 4 pages, 4 figure

An indirect torsional vibration receptance measurement method for shaft structures

© 2016 Elsevier Ltd. All rights reserved.In this paper, an indirect method for measuring torsional vibration of shaft structures is established. In conventional torsional vibration measurement, knowledge of two fundamental quantities is needed: a torque applied to the system and the angle of twist thus produced, which are both difficult to measure in experiment. In this indirect method, neither a deliberate torque excitation system nor an angular transducer is needed. Instead, a T-like beam structure is introduced and attached to one end of a shaft structure whereby the torques are produced by ordinary forces and only linear accelerometers at a few locations of the beam structure are used. Through the small finite element model of the T-like beam structure, the torsional receptance linking the torque to the angle of twist of the shafting systems is derived from the measured receptances of linear acceleration to the excitation force. This indirect theoretical-experimental combined method overcomes the difficulties and the associated poor accuracy in measuring receptances of torsional vibration of shaft structures, and hence is very useful. Numerical simulation of a test structure with noisy parameters and noisy simulated receptance data is made to validate the theoretical soundness of the method. Vibration tests are carried out on a laboratory shaft structure to demonstrate its accuracy and ease of use

Zero frequency divergence and gauge phase factor in the optical response theory

The static current-current correlation leads to the definitional zero frequency divergence (ZFD) in the optical susceptibilities. Previous computations have shown nonequivalent results between two gauges (${\bf p\cdot A}$ and ${\bf E \cdot r}$) under the exact same unperturbed wave functions. We reveal that those problems are caused by the improper treatment of the time-dependent gauge phase factor in the optical response theory. The gauge phase factor, which is conventionally ignored by the theory, is important in solving ZFD and obtaining the equivalent results between these two gauges. The Hamiltonians with these two gauges are not necessary equivalent unless the gauge phase factor is properly considered in the wavefunctions. Both Su-Shrieffer-Heeger (SSH) and Takayama-Lin-Liu-Maki (TLM) models of trans-polyacetylene serve as our illustrative examples to study the linear susceptibility $\chi^{(1)}$ through both current-current and dipole-dipole correlations. Previous improper results of the $\chi^{(1)}$ calculations and distribution functions with both gauges are discussed. The importance of gauge phase factor to solve the ZFD problem is emphasized based on SSH and TLM models. As a conclusion, the reason why dipole-dipole correlation favors over current-current correlation in the practical computations is explained.Comment: 17 pages, 7 figures, submitted to Phys. Rev.

Structural and superconducting properties in LaFeAs1-xSbxO1-yFy

We report the antimony (Sb) doping effect in a prototype system of iron-based supercon-ductors LaFeAsO1-yFy (y=0, 0.1, 0.15). X-ray powder diffraction indicates that the lattice pa-rameters increase with Sb content within the doping limit. Rietveld structural refinements show that, with the partial substitution of Sb for As, while the thickness of the Fe2As2 layers increases significantly, that of the La2O2 layers shrinks simultaneously. So a negative chemical pressure is indeed "applied" to the superconducting-active Fe2As2 layers, in con-trast to the effect of positive chemical pressure by the phosphorus doping. Electrical resis-tance and magnetic susceptibility measurements indicate that, while the Sb doping hardly influences the SDW anomaly in LaFeAsO, it recovers SDW order for the optimally-doped sample of y=0.1. In the meantime, the superconducting transition temperature can be raised up to 30 K in LaFeAs1-xSbxO1-yFy with x=0.1 and y=0.15. The Sb doping effects are discussed in term of both J1-J2 model and Fermi Surface (FS) nesting scenario.Comment: 7 pages, 4 figures, 1 table. to be published in Science in China Series

Analytical solutions to the third-harmonic generation in trans-polyacetylene: Application of dipole-dipole correlation on the single electron models

The analytical solutions for the third-harmonic generation (THG) on infinite chains in both Su-Shrieffer-Heeger (SSH) and Takayama-Lin-Liu-Maki (TLM) models of trans-polyacetylene are obtained through the scheme of dipole-dipole ($DD$) correlation. They are not equivalent to the results obtained through static current-current ($J_0J_0$) correlation or under polarization operator $\hat{P}$. The van Hove singularity disappears exactly in the analytical forms, showing that the experimentally observed two-photon absorption peak (TPA) in THG may not be directly explained by the single electron models.Comment: 10 pages, 4 figures, submitted to Phys. Rev.

Conjugation-Length Dependence of Spin-Dependent Exciton Formation Rates in Pi-Conjugated Oligomers and Polymers

We have measured the ratio, r = $\sigma_S/\sigma_T$ of the formation cross section, $\sigma$ of singlet ($\sigma_S$) and triplet ($\sigma_T$) excitons from oppositely charged polarons in a large variety of $\pi$-conjugated oligomer and polymer films, using the photoinduced absorption and optically detected magnetic resonance spectroscopies. The ratio r is directly related to the singlet exciton yield, which in turn determines the maximum electroluminescence quantum efficiency in organic light emitting diodes (OLED). We discovered that r increases with the conjugation length, CL; in fact a universal dependence exists in which $r^{-1}$ depends linearly on $CL^{-1}$, irrespective of the chain backbone structure. These results indicate that $\pi$-conjugated polymers have a clear advantage over small molecules in OLED applications.Comment: 5 pages, 4 figure