Electronic Structure and Bulk Spin Valve Behavior in Ca3_3Ru2_2O7_7

We report density functional calculations of the magnetic properties and Fermiology of Ca$_3$Ru$_2$O$_7$. The ground state consists of ferromagnetic bilayers, stacked antiferromagnetically. The bilayers are almost but not exactly half-metallic. In the ferromagnetic state opposite spin polarizations are found for in-plane and out-of-plane transport. Relatively high out of plane conductivity is found for the majority spin, which is relatively weakly conductive in-plane. In the ground state in-plane quantities are essentially the same, but the out of plane transport is strongly reduced.Comment: 5 page

Investigations on finite ideal quantum gases

Recursion formulae of the N-particle partition function, the occupation numbers and its fluctuations are given using the single-particle partition function. Exact results are presented for fermions and bosons in a common one-dimensional harmonic oscillator potential, for the three-dimensional harmonic oscillator approximations are tested. Applications to excited nuclei and Bose-Einstein condensation are discussed.Comment: 13 pages, 7 postscript figures, uses 'epsfig.sty'. Submitted to Physica A. More information available at http://obelix.physik.uni-osnabrueck.de/~schnack

First-Principles Calculation of Born Effective Charges and Spontaneous Polarization of Ferroelectric Bismuth Titanate

In this study, we present the results of our first-principles calculations of the band structure, density of states and the Born effective charge tensors for the ferroelectric (ground state B1a1) and paraelectric (I4/mmm) phases of bismuth titanate. The calculations are done using the generalized gradient approximation (GGA) as well as the local density approximation (LDA) of the density functional theory. In contrast to the literature, our calculations on B1a1 structure using GGA and LDA yield smaller indirect band gaps as compared to the direct band gaps, in agreement with the experimental data. The density of states shows considerable hybridization among Ti 3d, Bi 6p and O 2p states indicating covalent nature of the bonds leading to the ferroelectric instability. The Born effective charge tensors of the constituent ions for the ground state (B1a1) and paraelectric (I4/mmm) structures were calculated using the Berry phase method. This is followed by the calculation of the spontaneous polarization for the ferroelectric B1a1 phase using the Born effective charge tensors of the individual ions. The calculated value for the spontaneous polarization of ferroelectric bismuth titanate using different Born effective charges was found to be in the range of 55+/-13 $\mu$C/cm2 in comparison to the reported experimental value of (50+/-10 $\mu$C/cm2) for single crystals. The origin of ferroelectricity is attributed to the relatively large displacements of those oxygen ions in the TiO6 octahedra that lie along the a-axis of the bismuth titanate crystal.Comment: 36 pages, 5 figure

Level Density of a Bose Gas and Extreme Value Statistics

We establish a connection between the level density of a gas of non-interacting bosons and the theory of extreme value statistics. Depending on the exponent that characterizes the growth of the underlying single-particle spectrum, we show that at a given excitation energy the limiting distribution function for the number of excited particles follows the three universal distribution laws of extreme value statistics, namely Gumbel, Weibull and Fr\'echet. Implications of this result, as well as general properties of the level density at different energies, are discussed.Comment: 4 pages, no figure

Chalcogen Height Dependence of Magnetism and Fermiology in FeTe_xSe_{1-x}

FeTexSe1-x (x=0, 0.25, 0.50, 0.75 and 1) system has been studied using density functional theory. Our results show that for FeSe, LDA seems better approximation in terms of magnitude of magnetic energy whereas GGA overestimates it largely. On the other hand for FeTe, GGA is better approximation that gives experimentally observed magnetic state. It has been shown that the height of chalcogen atoms above Fe layers has significant effect on band structure, electronic density of states (DOS) at Fermi level N(EF) and Fermi surfaces. For FeSe the value of N(EF) is small so as to satisfy Stoner criteria for ferromagnetism, (I\timesN(EF)\geq1) whereas for FeTe, since the value of N(EF) is large, the same is close to be satisfied. Force minimization done for FeTexSe1-x using supercell approach shows that in disordered system Se and Te do not share same site and have two distinct z coordinates. This has small effect on magnetic energy but no significant difference in band structure and DOS near EF when calculated using either relaxed or average value of z for chalcogen atoms. Thus substitution of Se at Te site decreases average value of chalcogen height above Fe layers which in turn affect the magnetism and Fermiology in the system. By using coherent-potential approximation for disordered system we found that height of chalcogen atoms above Fe layer rather than chalcogen species or disorder in the anion planes, affect magnetism and shape of Fermi surfaces (FS), thus significantly altering nesting conditions, which govern antiferromagnetic spin fluctuations in the system.Comment: 24 pages Text+Figs: comments/suggestions welcome ([email protected]

Optical Anisotropy in Bismuth Titanate: An Experimental and Theoretical Study

We report experimental and theoretical investigation of anisotropy in optical properties and their origin in the ferroelectric and paraelectric phases of bismuth titanate. Room temperature ellipsometric measurements performed on pulsed laser deposited bismuth titanate thin films of different orientations show anisotropy in the dielectric and optical constants, Subsequent first-principles calculations performed on the ground state structures of ferroelectric and high temperature paraelectric phases of bismuth titanate show that the material demonstrates anisotropic optical behavior in both ferroelectric and paraelectric phases. We further show that O 2p to Ti 3d transition is the primary origin of optical activity of the material while optical anisotropy results from the asymmetrically oriented Ti-O bonds in TiO6 octehdra in the unit cell.Comment: 13 pages, 4 figure

Superconformal Yang-Mills quantum mechanics and Calogero model with OSp(N|2,R) symmetry

In spacetime dimension two, pure Yang-Mills possesses no physical degrees of freedom, and consequently it admits a supersymmetric extension to couple to an arbitrary number, N say, of Majorana-Weyl gauginos. This results in (N,0) super Yang-Mills. Further, its dimensional reduction to mechanics doubles the number of supersymmetries, from N to N+N, to include conformal supercharges, and leads to a superconformal Yang-Mills quantum mechanics with symmetry group OSp(N|2,R). We comment on its connection to AdS_2 \times S^{N-1} and reduction to a supersymmetric Calogero model.Comment: 1+28 pages, no figure; Refs added. To appear in JHE

<i>C-elegans</i> model identifies genetic modifiers of alpha-synuclein inclusion formation during aging

Inclusions in the brain containing alpha-synuclein are the pathological hallmark of Parkinson's disease, but how these inclusions are formed and how this links to disease is poorly understood. We have developed a &lt;i&gt;C-elegans&lt;/i&gt; model that makes it possible to monitor, in living animals, the formation of alpha-synuclein inclusions. In worms of old age, inclusions contain aggregated alpha-synuclein, resembling a critical pathological feature. We used genome-wide RNA interference to identify processes involved in inclusion formation, and identified 80 genes that, when knocked down, resulted in a premature increase in the number of inclusions. Quality control and vesicle-trafficking genes expressed in the ER/Golgi complex and vesicular compartments were overrepresented, indicating a specific role for these processes in alpha-synuclein inclusion formation. Suppressors include aging-associated genes, such as sir-2.1/SIRT1 and lagr-1/LASS2. Altogether, our data suggest a link between alpha-synuclein inclusion formation and cellular aging, likely through an endomembrane-related mechanism. The processes and genes identified here present a framework for further study of the disease mechanism and provide candidate susceptibility genes and drug targets for Parkinson's disease and other alpha-synuclein related disorders

Compounds from an Unbiased Chemical Screen Reverse Both Er-to-Golgi Trafficking Defects and Mitochondrial Dysfunction in Parkinson's Disease Models

α-Synuclein (α-syn) is a small lipid-binding protein involved in vesicle trafficking whose function is poorly characterized. It is of great interest to human biology and medicine because α-syn dysfunction is associated with several neurodegenerative disorders, including Parkinson’s disease (PD). We previously created a yeast model of α-syn pathobiology, which established vesicle trafficking as a process that is particularly sensitive to α-syn expression. We also uncovered a core group of proteins with diverse activities related to α-syn toxicity that is conserved from yeast to mammalian neurons. Here, we report that a yeast strain expressing a somewhat higher level of α-syn also exhibits strong defects in mitochondrial function. Unlike our previous strain, genetic suppression of endoplasmic reticulum (ER)-to-Golgi trafficking alone does not suppress α-syn toxicity in this strain. In an effort to identify individual compounds that could simultaneously rescue these apparently disparate pathological effects of α-syn, we screened a library of 115,000 compounds. We identified a class of small molecules that reduced α-syn toxicity at micromolar concentrations in this higher toxicity strain. These compounds reduced the formation of α-syn foci, re-established ER-to-Golgi trafficking and ameliorated α-syn-mediated damage to mitochondria. They also corrected the toxicity of α-syn in nematode neurons and in primary rat neuronal midbrain cultures. Remarkably, the compounds also protected neurons against rotenone-induced toxicity, which has been used to model the mitochondrial defects associated with PD in humans. That single compounds are capable of rescuing the diverse toxicities of α-syn in yeast and neurons suggests that they are acting on deeply rooted biological processes that connect these toxicities and have been conserved for a billion years of eukaryotic evolution. Thus, it seems possible to develop novel therapeutic strategies to simultaneously target the multiple pathological features of PD.MGH/MIT Morris Udall Center of Excellence in Parkinson Disease Research (NS038372)Michael J. Fox Foundation for Parkinson's ResearchHoward Hughes Medical InstituteUnited States. National Institutes of Health (NS049221)American Parkinson Disease Association, Inc