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N. Bulut

Publications and source records attributed to N. Bulut.

At least 19 recordsLinked to original sources

Gas-phase Elemental abundances in Molecular cloudS (GEMS) III. Unlocking the CS chemistry: the CS+O reaction

CS is among the most abundant gas-phase S-bearing molecules in cold dark molecular clouds. It is easily observable with several transitions in the millimeter wavelength range, and has been widely used as a tracer of the gas density in the interstellar medium in our Galaxy and external galaxies. Chemical models fail to account for the observed CS abundances when assuming the cosmic value for the elemental abundance of sulfur. The CS+O -> CO + S reaction has been proposed as a relevant CS destruction mechanism at low temperatures, and could explain the discrepancy between models and observations. Its reaction rate has been experimentally measured at temperatures of 150-400 K, but the extrapolation to lower temperatures is doubtful. Here we calculate the CS+O reaction rate at temperatures <150 K which are prevailing in the interstellar medium. We performed ab initio calculations to obtain the three lowest PES of the CS+O system. These PESs are used to study the reaction dynamics, using several methods to eventually calculate the CS+O thermal reaction rates. We compare the results of our theoretical calculations for 150-400 K with those obtained in the laboratory. Our detailed theoretical study on the CS+O reaction, which is in agreement with the experimental data obtained at 150-400 K, demonstrates the reliability of our approach. After a careful analysis at lower temperatures, we find that the rate constant at 10 K is negligible, which is consistent with the extrapolation of experimental data using the Arrhenius expression. We use the updated chemical network to model the sulfur chemistry in TMC1 based on molecular abundances determined from GEMS project observations. In our model, we take into account the expected decrease of the cosmic ray ionization rate along the cloud. The abundance of CS is still overestimated when assuming the cosmic value for the sulfur abundance.

astro-ph.GA

State-to-state chemistry and rotational excitation of CH$^+$ in photon-dominated regions

We present a detailed theoretical study of the rotational excitation of CH$^+$ due to reactive and nonreactive collisions involving C$^+(^2P)$, H$_2$, CH$^+$, H and free electrons. Specifically, the formation of CH$^+$ proceeds through the reaction between C$^+(^2P)$ and H$_2(\nu_{\rm H_2}=1, 2)$, while the collisional (de)excitation and destruction of CH$^+$ is due to collisions with hydrogen atoms and free electrons. State-to-state and initial-state-specific rate coefficients are computed in the kinetic temperature range 10-3000~K for the inelastic, exchange, abstraction and dissociative recombination processes using accurate potential energy surfaces and the best scattering methods. Good agreement, within a factor of 2, is found between the experimental and theoretical thermal rate coefficients, except for the reaction of CH$^+$ with H atoms at kinetic temperatures below 50~K. The full set of collisional and chemical data are then implemented in a radiative transfer model. Our Non-LTE calculations confirm that the formation pumping due to vibrationally excited H$_2$ has a substantial effect on the excitation of CH$^+$ in photon-dominated regions. In addition, we are able to reproduce, within error bars, the far-infrared observations of CH$^+$ toward the Orion Bar and the planetary nebula NGC~7027. Our results further suggest that the population of $\nu_{\rm H_2}=2$ might be significant in the photon-dominated region of NGC~7027.

astro-ph.GA

OH+ in astrophysical media: state-to-state formation rates, Einstein coefficients and inelastic collision rates with He

The rate constants required to model the OH$^+$ observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, state-to-state rate constants for the H$_2(v=0,J=0,1)$+ O$^+$($^4S$) $\rightarrow$ H + OH$^+(X ^3\Sigma^-, v', N)$ reaction have been obtained using a quantum wave packet method. The calculations have been compared with time-independent results to asses the accuracy of reaction probabilities at collision energies of about 1 meV. The good agreement between the simulations and the existing experimental cross sections in the $0.01-$1 eV energy range shows the quality of the results. The calculated state-to-state rate constants have been fitted to an analytical form. Second, the Einstein coefficients of OH$^+$ have been obtained for all astronomically significant ro-vibrational bands involving the $X^3\Sigma^-$ and/or $A^3\Pi$ electronic states. For this purpose the potential energy curves and electric dipole transition moments for seven electronic states of OH$^+$ are calculated with {\it ab initio} methods at the highest level and including spin-orbit terms, and the rovibrational levels have been calculated including the empirical spin-rotation and spin-spin terms. Third, the state-to-state rate constants for inelastic collisions between He and OH$^+(X ^3\Sigma^-)$ have been calculated using a time-independent close coupling method on a new potential energy surface. All these rates have been implemented in detailed chemical and radiative transfer models. Applications of these models to various astronomical sources show that inelastic collisions dominate the excitation of the rotational levels of OH$^+$. In the models considered the excitation resulting from the chemical formation of OH$^+$ increases the line fluxes by about 10 % or less depending on the density of the gas.

astro-ph.SR

Long-range ferromagnetic correlations between Anderson impurities in a semiconductor host

We study the two-impurity Anderson model for a semiconductor host using the quantum Monte Carlo technique. We find that the impurity spins exhibit ferromagnetic correlations with a range which can be much more enhanced than in a half-filled metallic band. In particular, the range is longest when the Fermi level is located above the top of the valence band and decreases as the impurity bound state becomes occupied. Comparisons with the photoemission and optical absorption experiments suggest that this model captures the basic electronic structure of Ga_{1-x}Mn_xAs, the prototypical dilute magnetic semiconductor (DMS). These numerical results might also be useful for synthesizing DMS or dilute-oxide ferromagnets with higher Curie temperatures.

cond-mat.str-el

Anomalous temperature dependence of the single-particle spectrum in the organic conductor TTF-TCNQ

The angle-resolved photoemission spectrum of the organic conductor TTF-TCNQ exhibits an unusual transfer of spectral weight over a wide energy range for temperatures 60K<T<260K. In order to investigate the origin of this finding, here we report numerical results on the single-particle spectral weight A(k,omega) for the one-dimensional (1D) Hubbard model and, in addition, for the 1D extended Hubbard and the 1D Hubbard-Holstein models. Comparisons with the photoemission data suggest that the 1D Hubbard model is not sufficient for explaining the unusual T dependence, and the long-range part of the Coulomb repulsion also needs to be included.

cond-mat.str-el

Strength of the d_{x^2-y^2} pairing in the two-leg Hubbard ladder

In the ground state of the doped two-leg Hubbard ladder there are power-law decaying d_{x^2-y^2}-type pairing correlations. It is important to know the strength and the temperature scale of these correlations. For this purpose, we have performed determinantal Quantum Monte Carlo (QMC) calculations of the reducible particle-particle interaction in the Hubbard ladder. In this paper, we report on these calculations and show that, at sufficiently low temperatures, resonant particle-particle scattering takes place in the d_{x^2-y^2} pairing channel for certain values of the model parameters. The QMC data presented here indicate that the d_{x^2-y^2} pairing correlations are strong in the Hubbard ladder.

cond-mat.str-el

Magnetic correlations in the Hubbard model on triangular and Kagome lattices

In order to study the magnetic properties of frustrated metallic systems, we present Quantum Monte Carlo data on the magnetic susceptibility of the Hubbard model on triangular and Kagome lattices. We show that the underlying lattice structure is important, and determines the nature and the doping dependence of the magnetic fluctuations. In particular, in the doped Kagome case we find strong short-range magnetic correlations, which makes the metallic Kagome systems a promising field for studies of superconductivity.

cond-mat.str-el

Quantum Monte Carlo study of a nonmagnetic impurity in the two-dimensional Hubbard model

In order to investigate the effects of nonmagnetic impurities in strongly correlated systems, Quantum Monte Carlo (QMC) simulations have been carried out for the doped two-dimensional Hubbard model with one nonmagnetic impurity. Using a bare impurity potential which is onsite and attractive, magnetic and single-particle properties have been calculated. The QMC results show that giant oscillations develop in the Knight shift response around the impurity site due to the short-range antiferromagnetic correlations. These results are useful for interpreting the NMR data on Li and Zn substituted layered cuprates.

cond-mat.str-el

d_{x^2-y^2}-wave superconductivity and the Hubbard model

The numerical studies of d_{x^2-y^2}-wave pairing in the two-dimensional (2D) and the 2-leg Hubbard models are reviewed. For this purpose, the results obtained from the determinantal Quantum Monte Carlo and the density-matrix renormalization-group calculations are presented. These are calculations which were motivated by the discovery of the high-T_c cuprates. In this review, the emphasis is placed on the microscopic many-body processes which are responsible for the d_{x^2-y^2}-wave pairing correlations observed in the 2D and the 2-leg Hubbard models. In order to gain insight into these processes, the results on the effective pairing interaction as well as the magnetic, density and the single-particle excitations will be reviewed. In addition, comparisons will be made with the other numerical approaches to the Hubbard model and the numerical results on the t-J model. The results reviewed here indicate that an effective pairing interaction which is repulsive at (pi,pi) momentum transfer and enhanced single-particle spectral weight near the (pi,0) and (0,pi) points of the Brillouin zone create optimum conditions for d_{x^2-y^2}-wave pairing. These are two effects which act to enhance the d_{x^2-y^2}-wave pairing correlations in the Hubbard model. Finding additional ways is an active research problem.

cond-mat.supr-con

Analysis of the Knight shift data on Li and Zn substituted YBCO

The Knight shift data on Li and Zn substituted YBa$_2$Cu$_3$O$_{6+x}$ are analysed using an itinerant model with short-range antiferromagnetic correlations. The model parameters, which are determined by fitting the experimental data on the transverse nuclear relaxation rate $T_2^{-1}$ of pure YBa$_2$Cu$_3$O$_{6+x}$, are used to calculate the Knight shifts for various nuclei around a nonmagnetic impurity located in the CuO$_2$ planes. The calculations are carried out for Li and Zn impurities substituted into optimally doped and underdoped YBa$_2$Cu$_3$O$_{6+x}$. The results are compared with the $^7$Li and $^{89}$Y Knight shift measurements on these materials.

cond-mat.str-el

Effects of dilute nonmagnetic impurities on the Q=(pi,pi) spin-fluctuation spectrum in YBa2Cu3O7

The effects of nonmagnetic impurities on the Q=(pi,pi) spin-fluctuation spectral weight Im chi(Q,omega) are studied within the framework of the two-dimensional Hubbard model using the random phase approximation. In the first part of the paper, the effects of the nonmagnetic impurities on the magnetic susceptibility of the noninteracting (U=0) system, chi_0(Q,omega), are calculated with the self-energy and the vertex corrections using various forms of the effective electron-impurity interaction. Here, the range and the strength of the impurity potential are varied as well as the concentration of the impurities. It is shown that the main effect of dilute impurities on chi_0(Q,omega) is to cause a weak smearing. In the second part, Im chi(Q,omega) is calculated for the interacting system. Here, the calculations are concentrated on the processes which involve the impurity scattering of the spin fluctuations with finite momentum transfers. In order to make comparisons with the experimental data on the frequency dependence of Im chi(Q,omega) in Zn substituted YBa2Cu3O7, results are given for various values of the model parameters.

cond-mat.str-el

Inelastic neutron scattering peak in Zn substituted YBa2Cu3O7

The effects of nonmagnetic impurities on the neutron scattering intensity are studied for a model of the copper oxide layers in the normal state. The contribution to the Q=(pi,pi) neutron scattering intensity from processes involving the scattering of the spin fluctuations from an impurity with large momentum transfers are calculated within the random phase approximation. It is shown that this type of scatterings could lead to a peak in the neutron scattering intensity in the normal state.

cond-mat.str-el

Effects of dilute Zn impurities on the uniform magnetic susceptibility of YBa2Cu3O{7-delta}

The effects of dilute Zn impurities on the uniform magnetic susceptibility are calculated in the normal metallic state for a model of the spin fluctuations of the layered cuprates. It is shown that scatterings from extended impurity potentials can lead to a coupling of the q~(pi,pi) and the q~0 components of the magnetic susceptibility chi(q). Within the presence of antiferromagnetic correlations, this coupling can enhance the uniform susceptibility. The implications of this result for the experimental data on Zn substituted YBa2Cu3O{7-delta} are discussed.

cond-mat.str-el

Monte Carlo study of the pairing interaction in the two-leg Hubbard ladder

Monte Carlo calculations of the irreducible particle-particle interaction on a two-leg Hubbard ladder doped near half-filling are reported. As the temperature is lowered, this interaction develops structure in momentum space similar to the magnetic susceptibility $\chi(q)$ and reflects the development of strong short-range antiferromagnetic correlations. Using this interaction, the eigenfunction of the leading singlet pair eigenvalue is found to have $d_{x^2-y^2}$ like symmetry. The single-particle spectral weight is also shown to peak near $(\pi,0)$ and $(0,\pi)$ when the ratio of the inter- to intra-chain hopping $t_{\perp}/t\simeq 1.5$, leading to an increased tendency for pairing.

cond-mat.supr-con

Enhanced d_{x^2-y^2} pairing correlations in the two-leg Hubbard ladder

The two-leg Hubbard ladder is characterized by the ratio of the inter- to intra-leg hopping t_perp/t, the relative interaction strength U/t and the electron filling. Here, using density matrix renormalization group and Monte Carlo simulations, we examine the dependence of the pairing correlations on these parameters. We find that the pairing correlations are enhanced when the top of the bonding quasiparticle band and the bottom of the antibonding band are near the Fermi level. We present results on the single-particle spectral weight and the antiferromagnetic correlations in order to explain this behavior.

cond-mat.supr-con

Weak-coupling calculation of the gap structure of doped n-leg Hubbard ladders

In weak coupling, the spin gap in doped, even, n-leg periodic Hubbard ladders reflects the energy to break a pair into separate quasiparticles. Here we investigate the structure of the gap within a spin-fluctuation exchange approximation. We also calculate the amplitude for removing a singlet pair from two lattice sites separated by a distance (l_x,l_y), which describes the internal structure of a pair.

cond-mat

d_{x^2-y^2} Symmetry and the Pairing Mechanism

An important question is if the gap in the high temperature cuprates has d_{x^2-y^2} symmetry, what does that tell us about the underlying interaction responsible for pairing. Here we explore this by determining how three different types of electron-phonon interactions affect the d_{x^2-y^2} pairing found within an RPA treatment of the 2D Hubbard model. These results imply that interactions which become more positive as the momentum transfer increases favor d_{x^2-y^2} pairing in a nearly half-filled band.

cond-mat

Determining the structure of the superconducting gap in Cu_{2}O_{3} 2-leg ladder materials

Superconductivity has been recently observed in Sr_{0.4}Ca_{13.6}Cu_{24}O_{41.84} which contains quasi-one-dimensional Cu_{2}O_{3} 2-leg ladders. If, as suggested by some theories, the superconductivity arises from these 2-leg ladders, it will be important to determine the structure of the superconducting gap. In particular, does the gap in a 2-leg ladder change sign when one goes from the bonding to antibonding fermi surface points? Here we carry out phenomenological calculations of nuclear relaxation rates and inelastic neutron scattering intensity in order to provide estimates of the experimental resolution that will be required to determine the structure of the superconducting gap associated with an array of weakly coupled 2-leg ladders.

cond-mat