Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma

Finite Temperature DMRG Investigation of the Spin-Peierls Transition in CuGeO3_3

We present a numerical study of thermodynamical properties of dimerized frustrated Heisenberg chains down to extremely low temperatures with applications to CuGeO$_3$. A variant of the finite temperature density matrix renormalization group (DMRG) allows the study of the dimerized phase previously unaccessible to ab initio calculations. We investigate static dimerized systems as well as the instability of the quantum chain towards lattice dimerization. The crossover from a quadratic response in the free energy to the distortion field at finite temperature to nonanalytic behavior at zero temperature is studied quantitatively. Various physical quantities are derived and compared with experimental data for CuGeO$_3$ such as magnetic dimerization, critical temperature, susceptibility and entropy.Comment: LaTeX, 5 pages, 5 eps figures include

Ab initio simulations of liquid NaSn alloys: Zintl anions and network formation

Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from neutron scattering experiments. The measured prepeak in the structure factor is reproduced qualitatively for most compositions. The calculated and measured positions of all peaks show the same trend as function of the composition.\\ The dynamic simulations also yield information about the formation and stability of Sn$_4$ clusters (Zintl anions) in the liquid. In our simulations of compositions with 50 and 57 % sodium we observe the formation of networks of tin atoms. Thus, isolated tin clusters are not stable in such liquids. For the composition with 20 % tin only isolated atoms or dimers of tin appear, ``octet compounds'' of one Sn atom surrounded by 4 Na atoms are not observed.Comment: 12 pages, Latex, 3 Figures on reques

Strong anisotropy of superexchange in the copper-oxygen chains of La_{14-x}Ca_{x}Cu_{24}O_{41}

Electron spin resonance data of Cu^{2+} ions in La_{14-x}Ca_{x}Cu_{24}O_{41} crystals (x=9,11,12) reveal a very large width of the resonance line in the paramagnetic state. This signals an unusually strong anisotropy of ~10% of the isotropic Heisenberg superexchange in the Cu-O chains of this compound. The strong anisotropy can be explained by the specific geometry of two symmetrical 90 degree Cu-O-Cu bonds, which boosts the importance of orbital degrees of freedom. Our data show the apparent limitations of the applicability of an isotropic Heisenberg model to the low dimensional cuprates.Comment: 14 pages, 3 figures included, to be published in Phys. Rev. Let

Weak antiferromagnetism due to Dzyaloshinskii-Moriya interaction in Ba3_3Cu2_2O4_4Cl2_2

The antiferromagnetic insulating cuprate Ba$_3$Cu$_2$O$_4$Cl$_2$ contains folded CuO$_2$ chains with four magnetic copper ions ($S=1/2$) per unit cell. An underlying multiorbital Hubbard model is formulated and the superexchange theory is developed to derive an effective spin Hamiltonian for this cuprate. The resulting spin Hamiltonian involves a Dzyaloshinskii-Moriya term and a more weak symmetric anisotropic exchange term besides the isotropic exchange interaction. The corresponding Dzyaloshinskii-Moriya vectors of each magnetic Cu-Cu bond in the chain reveal a well defined spatial order. Both, the superexchange theory and the complementary group theoretical consideration, lead to the same conclusion on the character of this order. The analysis of the ground-state magnetic properties of the derived model leads to the prediction of an additional noncollinear modulation of the antiferromagnetic structure. This weak antiferromagnetism is restricted to one of the Cu sublattices.Comment: 13 pages, 1 table, 4 figure

Triplet Dispersion in CuGeO_3: Perturbative Analysis

We reconsider the 2d model for CuGeO_3 introduced previously (Phys. Rev. Lett. 79, 163 (1997)). Using a computer aided perturbation method based on flow equations we expand the 1-triplet dispersion up to 10th order. The expansion is provided as a polynom in the model parameters. The latter are fixed by fitting the theoretical result to experimental data obtained by INS. For a dimerization delta = 0.08(1) we find an excellent agreement with experiment. This value is at least 2 to 3 times higher than values deduced previously from 1d chain approaches. For the intrachain frustration alpha_0 we find a smaller value of 0.25(3). The existence of interchain frustration conjectured previously is confirmed by the analysis of temperature dependent susceptibility.Comment: 8 pages, 10 figures, submitted to Phys. Rev.

Quantum lattice fluctuations in a frustrated Heisenberg spin-Peierls chain

As a simple model for spin-Peierls systems we study a frustrated Heisenberg chain coupled to optical phonons. In view of the anorganic spin-Peierls compound CuGeO3 we consider two different mechanisms of spin-phonon coupling. Combining variational concepts in the adiabatic regime and perturbation theory in the anti-adiabatic regime we derive effective spin Hamiltonians which cover the dynamical effect of phonons in an approximate way. Ground-state phase diagrams of these models are determined, and the effect of frustration is discussed. Comparing the properties of the ground state and of low-lying excitations with exact diagonalization data for the full quantum spin phonon models, good agreement is found especially in the anti-adiabatic regime.Comment: 9 pages, 7 figures included, submitted to Phys. Rev.

Spin Dynamics of the One-Dimensional J-J' Model and Spin-Peierls Transition in CuGeO_3

Spin dynamics as well as static properties of the one-dimensional J-J' model (S=1/2, J>0 and 0\le \alpha=J'/J\le 0.5) are studied by the exact diagonalization and the recursion method of finite systems up to 26 sites. Especially, the dynamical structure factor S(q,\omega) is investigated carefully for various values of \alpha. As \alpha increases beyond the gapless-gapful critical value \alpha_c=0.2411, there appear features definitely different from the Heisenberg model but the same with the Majumdar-Ghosh model. Some of these features depend only on the value of \alpha and not on \delta: a parameter introduced for the coupling alternation. By comparing these results with a recent inelastic neutron scattering spectrum of an inorganic spin-Peierls compound CuGeO_3 [M. Arai et al.: Phys. Rev. Lett. 77 (1996) 3649], it is found that the frustration by J' in CuGeO_3 is unexpectedly strong (\alpha=0.4-0.45), and at least \alpha must be larger than \alpha_c to some extent. The value of J is evaluated at \sim 180K consistent with other estimations. The coupling alternation is extremely small. This large frustration is a primary origin of the various anomalous properties CuGeO_3 possesses. For comparison we refer also to \alpha'-NaV_2O_5.Comment: 14 pages. A hard copy of 20 figures is available on request. To be published in J. Phys. Soc. Jpn. Vol. 66 No. 11 (1997

Magnetic Excitations in quasi two-dimensional Spin-Peierls Systems

A study is presented of a two-dimensional frustrated and dimerized quantum spin-system which models the effect of inter-chain coupling in a spin-Peierls compound. Employing a bond-boson method to account for quantum disorder in the ground state the elementary excitations are evaluated in terms of gapful triplet modes. Results for the ground state energy and the spin gap are discussed. The triplet dispersion is found to be in excellent agreement with inelastic neutron scattering data in the dimerized phase of the spin-Peierls compound CuGeO_3. Moreover, consistent with these neutron scattering experiments, the low-temperature dynamic structure factor exhibits a high-energy continuum split off from the elementary triplet mode.Comment: 8 pages, Revtex, 8 eps-figure

The Response of Lactococcus lactis to Membrane Protein Production

Background: The biogenesis of membrane proteins is more complex than that of water-soluble proteins, and recombinant expression of membrane proteins in functional form and in amounts high enough for structural and functional studies is often problematic. To better engineer cells towards efficient protein production, we set out to understand and compare the cellular consequences of the overproduction of both classes of proteins in Lactococcus lactis, employing a combined proteomics and transcriptomics approach. Methodology and Findings: Highly overproduced and poorly expressed membrane proteins both resulted in severe growth defects, whereas amplified levels of a soluble substrate receptor had no effect. In addition, membrane protein overproduction evoked a general stress response (upregulation of various chaperones and proteases), which is probably due to accumulation of misfolded protein. Notably, upon the expression of membrane proteins a cell envelope stress response, controlled by the two-component regulatory CesSR system, was observed. Conclusions: The physiological response of L. lactis to the overproduction of several membrane proteins was determined and compared to that of a soluble protein, thus offering better understanding of the bottlenecks related to membrane protein production and valuable knowledge for subsequent strain engineering.