Unusual structural tuning of magnetism in cuprate perovskites

Understanding the structural underpinnings of magnetism is of great fundamental and practical interest. Se_{1-x}Te_{x}CuO_{3} alloys are model systems for the study of this question, as composition-induced structural changes control their magnetic interactions. Our work reveals that this structural tuning is associated with the position of the supposedly dummy atoms Se and Te relative to the super-exchange (SE) Cu--O--Cu paths, and not with the SE angles as previously thought. We use density functional theory, tight-binding, and exact diagonalization methods to unveil the cause of this surprising effect and hint at new ways of engineering magnetic interactions in solids.Comment: 4 pages, with 4 postscript figures embedded. Uses REVTEX4 and graphicx macro

Hydrogen Absorption Properties of Metal-Ethylene Complexes

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=1 and 2, respectively. Here we extend this study to include a large number of other metals and different isomeric structures. We obtained interesting results for light metals such as Li. The ethylene molecule is able to complex with two Li atoms with a binding energy of 0.7 eV/Li which then binds up to two H2 molecules per Li with a binding energy of 0.24 eV/H2 and absorption capacity of 16 wt %, a record high value reported so far. The stability of the proposed metal-ethylene complexes was tested by extensive calculations such as normal-mode analysis, finite temperature first-principles molecular dynamics (MD) simulations, and reaction path calculations. The phonon and MD simulations indicate that the proposed structures are stable up to 500 K. The reaction path calculations indicate about 1 eV activation barrier for the TM2-ethylene complex to transform into a possible lower energy configuration where the ethylene molecule is dissociated. Importantly, no matter which isometric configuration the TM2-ethylene complex possesses, the TM atoms are able to bind multiple hydrogen molecules with suitable binding energy for room temperature storage. These results suggest that co-deposition of ethylene with a suitable precursor of TM or Li into nanopores of light-weight host materials may be a very promising route to discovering new materials with high-capacity hydrogen absorption properties

The effects of charmonium on the properties of the 1++1^{++} hidden charm poles in effective field theory

In this study, the properties of the $J^{PC}=1^{++}$ hidden charm poles are analyzed under the variation of the bare 2P charmonium mass within the effective field theory proposed in Ref. \cite{Cincioglu:2016fkm}. The main focus of the current work is on the pole trajectory of the $\chi_{c1}(2P)$ charmonium dressed by the $D \bar{D}^*$ meson loops. It is shown that having a bare charmonium pole above or below the two-meson threshold has radically different phenomenologies, also depending on how close the pole is to the threshold.Comment: 16 pages, 2 figure

Towards a Microscopic Model of Magnetoelectric Interactions in Ni3V2O8

We develop a microscopic magnetoelectric coupling in Ni$_3$V$_2$O$_8$ (NVO) which gives rise to the trilinear phenomenological coupling used previously to explain the phase transition in which magnetic and ferroelectric order parameters appear simultaneously. Using combined neutron scattering measurements and first-principles calculations of the phonons in NVO, we determine eleven phonons which can induce the observed spontaneous polarization. Among these eleven phonons, we find that a few of them can actually induce a significant dipole moment. Using the calculated atomic charges, we find that the required distortion to induce the observed dipole moment is very small (~0.001 \AA) and therefore it would be very difficult to observe the distortion by neutron-powder diffraction. Finally, we identify the derivatives of the exchange tensor with respect to atomic displacements which are needed for a microscopic model of a spin-phonon coupling in NVO and which we hope will be obtained from a fundamental quantum calculation such as LDA+U. We also analyze two toy models to illustrate that the Dzyaloskinskii-Moriya interaction is very important for coexisting of magnetic and ferroelectric order but it is not the only mechanism when the local site symmetry of the system is low enough.Comment: 20 pages, 10 figure

Anisotropic Spin Hamiltonians due to Spin-Orbit and Coulomb Exchange Interactions

This paper contains the details of Phys. Rev. Lett. 73, 2919 (1994) and, to a lesser extent, Phys. Rev. Lett. 72, 3710 (1994). We treat a Hubbard model which includes all the 3d states of the Cu ions and the 2p states of the O ions. We also include spin-orbit interactions, hopping between ground and excited crystal field states of the Cu ions, and rather general Coulomb interactions. Our analytic results for the spin Hamiltonian, H, are corroborated by numerical evaluations of the energy splitting of the ground manifold for two holes on either a pair of Cu ions or a Cu-O-Cu complex. In the tetragonal symmetry case and for the model considered, we prove that H is rotationally invariant in the absence of Coulomb exchange. When Coulomb exchange is present, each bond Hamiltonian has full biaxial anisotropy, as expected for this symmetry. For lower symmetry situations, the single bond spin Hamiltonian is anisotropic at order t**6 for constant U and at order t**2 for nonconstant U. (Constant U means that the Coulomb interaction between orbitals does not depend on which orbitals are involved.)Comment: 50 pages, ILATEX Version 2.09 <13 Jun 1989

Field Dependence of Electronic Specific Heat in Two-Band Superconductors

The vortex structure is studied in light of MgB$_2$ theoretically based on a two-band superconducting model by means of Bogoliubov-de Gennes framework. The field dependence of the electronic specific heat coefficient $\gamma (H)$ is focused. The exponent $\alpha$ in $\gamma (H)\propto H^{\alpha}$ is shown to become smaller by adjusting the gap ratio of the two gaps on the major and minor bands. The observed extremely small value $\alpha\sim 0.23$ could be explained reasonably well in this two-band model with the gap ratio $\sim 0.3$.Comment: 5 pages, 4 figures, to be published in J. Phys. Soc. Jp

Stability analysis of second order pulsed Raman laser in dispersion managed systems

8siWavelength tunable synchronous pulse sources are highly desirable for spectroscopy and optical diagnostics. The common method to generate short pulses in the fiber is the use of nonlinear induced spectral broadening which result in soliton shaping in anomalous dispersion regime. However, to generate ultra-short pulses, broadband gain mechanism is also required. In recent years, Raman fiber lasers have retrieved strong interest due to their capability of serving as pump sources in gain-flattened amplifiers for optical communication systems. The fixed-wavelength Raman lasers have been widely studied in the last years, but recently, much focus has been on the multi wavelength tunable Raman fiber lasers which generate output Stokes pulses in a broad wavelength range by so called cascaded stimulated Raman scattering. In this paper we investigate synchronous 1st and 2nd order pulsed Raman lasers that can achieve frequency spacing of up to 1000cm-1 that is highly desired for CARS microscopy. In particular, analytical and numerical analysis of pulsed stability derived for Raman lasers by using dispersion managed telecom fibers and pumped by 1530nm fiber lasers. We show the evolution of the 1st and 2nd order Stokes signals at the output for different pump power and SMF length (determines the net anomalous dispersion) combinations. We investigated the stability of dispersion managed synchronous Raman laser up to second order both analytically and numerically. The results show that the stable 2nd order Raman Stokes pulses with 0.04W to 0.1W peak power and 2ps to 3.5ps pulse width can be achieved in dispersion managed systemopenopenS. K. Kalyoncu; S. Gao; E.K. Tien; Y. Huang; D. Yildirim; E. Adas; S. Wabnitz; O. BoyrazS. K., Kalyoncu; S., Gao; E. K., Tien; Y., Huang; D., Yildirim; E., Adas; Wabnitz, Stefan; O., Boyra

Magnetic anisotropies and general on--site Coulomb interactions in the cuprates

This paper derives the anisotropic superexchange interactions from a Hubbard model for excitations within the copper 3d band and the oxygen 2p band of the undoped insulating cuprates. We extend the recent calculation of Yildirim et al. [Phys. Rev. B {\bf VV}, pp, 1995] in order to include the most general on--site Coulomb interactions (including those which involve more than two orbitals) when two holes occupy the same site. Our general results apply when the oxygen ions surrounding the copper ions form an octahedron which has tetragonal symmetry (but may be rotated as in lanthanum cuprate). For the tetragonal cuprates we obtain an easy--plane anisotropy in good agreement with experimental values. We predict the magnitude of the small in--plane anisoComment: 25 pages, revte

Vibrations of the cubane molecule: inelastic neutron scattering study and theory

Cataloged from PDF version of article.Cubane (C8H8) is an immensely strained molecule whose C-C-C bond angle is 90 degrees rather than 109.5 degrees as expected for sp(3) bonding of carbon. We have measured the intramolecular vibrational spectrum of cubane using inelastic neutron scattering. The neutron data are used to test the transferability of various phenomenological potentials and tight-binding models to this highly strained molecule. Unlike these models, first-principles calculations of the INS spectrum (both energy and intensity) agree well with the experimental data. (C) 1999 Published by Elsevier Science B.V. All rights reserved