The origin of Sr segregation at La1-xSrxMnO3 surfaces

A uniform distribution of La and Sr in lanthanum-strontium manganites would lead to charged crystal planes, a charged surface, and arbitrarily large surface energy for a bulk crystal. This divergent energy can be eliminated by depleting the La concentration near the surface. Assuming an exponential form for segregation suggested by experiment, the total electrostatic energy is calculated, depending only upon the decay length and on an effective charge Z* associated with the La ion. It is found to be lower in energy than neutralization of the surface by changing Mn charge states, previously expected, and lower than simply readjusting the La concentration in the surface plane. The actual decay length obtained by minimizing this electrostatic energy is shorter than that observed. The extension of this mechanism to segregation near the surface in other systems is discussed

Heisenberg exchange in magnetic monoxides

The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions, larger by a factor of order five than the superexchange. This direct exchange arises from Vddm coupling, rather than overlap of atomic charge densities, a small overlap exchange contribution which we also estimate. For FeO and CoO there is also an important negative contribution, related to Stoner ferromagnetism, from the partially filled minority-spin band which broadens when ionic spins are aligned. The corresponding J1 and J2 parameters are calculated for MnO, FeO, CoO, and NiO. They give good accounts of the Neel and the Curie-Weiss temperatures, show appropriate trends, and give a reasonable account of their volume dependences. For MnO the predicted value for the magnetic susceptibility at the Neel temperature and the crystal distortion arising from the antiferromagnetic transition were reasonably well given. Application to CuO2 planes in the cuprates gives J=1220oK, compared to an experimental 1500oK, and for LiCrO2 gives J1=4 50oK compared to an experimental 230oK.Comment: 21 pages, 1 figure, submitted to Phys. Rev. B 1/19/07. Realized J=4V^2/U applies generally, as opposed to J=2V^2/U from one-electron theory (1/28 revision

An unexpected oxidation : NaK5Cl2(S2O6)2 revisited

Acknowledgements We thank the EPSRC National Crystallography Service (University of Southampton) for the X-ray data collection.Peer reviewedPublisher PD

Spontaneous fourfold-symmetry breaking driven by electron-lattice coupling and strong correlations in high-TcT_c cuprates

Using dynamical-mean-field theory for clusters, we study the two-dimensional Hubbard model in which electrons are coupled with the orthorhombic lattice distortions through the modulation in the hopping matrix. Instability towards spontaneous symmetry breaking from a tetragonal symmetric phase to an orthorhombic distorted phase is examined as a function of doping and interaction strength. A very strong instability is found in the underdoped pseudogap regime when the interaction strength is large enough to yield the Mott insulating phase at half filling. The symmetry breaking accompanies the recovery of quasiparticle weights along one of the two antinodal directions, leading to the characteristic Fermi arc reconnection. We discuss the implications of our results to the fourfold symmetry breaking reported in systems where the underlying crystal does not have any structural anisotropy.Comment: 6 pages with 4 figure

Naturally Occurring Markets and Exogenous Laboratory Experiments: A Case Study of the Winner's Curse

There has been a dramatic increase in the use of experimental methods in the past two decades. An oft-cited reason for this rise in popularity is that experimental methods provide the necessary control to estimate treatment effects in isolation of other confounding factors. We examine the relevance of experimental findings from laboratory settings that abstract from the field context of the task that theory purports to explain. Using common value auction theory as our guide, we identify naturally occurring settings in which one can test the theory. In our treatments the subjects are not picked at random, as in lab experiments with student subjects, but are deliberately identified by their trading roles in the natural field setting. We find that experienced agents bidding in familiar roles do not fall prey to the winner's curse. Yet, when experienced agents are observed bidding in an unfamiliar role, we find that they frequently fall prey to the winner's curse. We conclude that the theory predicts field behavior well when one is able to identify naturally occurring field counterparts to the key theoretical conditions.

Estimates of Effective Hubbard Model Parameters for C20 isomers

We report on an effective Hubbard Hamiltonian approach for the study of electronic correlations in C$_{20}$ isomers, cage, bowl and ring, with quantum Monte Carlo and exact diagonalization methods. The tight-binding hopping parameter, $t$, in the effective Hamiltonian is determined by a fit to density functional theory calculations, and the on-site Coulomb interaction, $U/t$, is determined by calculating the isomers' affinity energies, which are compared to experimental values. For the C$_{20}$ fullerene cage we estimate $t_{\rm cage}\simeq 0.68-1.36$ eV and $(U/t)_{\rm cage} \simeq 7.1-12.2$. The resulting effective Hamiltonian is then used to study the shift of spectral peaks in the density of states of neutral and one-electron-doped C$_{20}$ isomers. Energy gaps are also extracted for possible future comparison with experiments.Comment: 6 pages, 5 figure

Automated DNA Motif Discovery

Ensembl's human non-coding and protein coding genes are used to automatically find DNA pattern motifs. The Backus-Naur form (BNF) grammar for regular expressions (RE) is used by genetic programming to ensure the generated strings are legal. The evolved motif suggests the presence of Thymine followed by one or more Adenines etc. early in transcripts indicate a non-protein coding gene. Keywords: pseudogene, short and microRNAs, non-coding transcripts, systems biology, machine learning, Bioinformatics, motif, regular expression, strongly typed genetic programming, context-free grammar.Comment: 12 pages, 2 figure

Orbital ordering in La0.5_{0.5}Sr1.5_{1.5}MnO4_4 studied by model Hartree-Fock calculation

We have investigated orbital ordering in the half-doped manganite La$_{0.5}$Sr$_{1.5}$MnO$_4$, which displays spin, charge and orbital ordering, by means of unrestricted Hartree-Fock calculations on the multiband $p$-$d$ model. From recent experiment, it has become clear that La$_{0.5}$Sr$_{1.5}$MnO$_4$ exhibits a cross-type $(z^2-x^2/y^2-z^2)$ orbital ordering rather than the widely believed rod-type $(3x^2-r^2/3y^2-r^2)$ orbital ordering. The calculation reveals that cross-type $(z^2-x^2/y^2-z^2)$ orbital ordering results from an effect of in-plane distortion as well as from the relatively long out-of-plane Mn-O distance. For the "Mn$^{4+}$" site, it is shown that the elongation along the c-axis of the MnO$_6$ octahedra leads to an anisotropic charge distribution rather than the isotropic one.Comment: 4 pages, 5 figure

Gap opening in graphene by simple periodic inhomogeneous strain

Using ab-initio methods, we show that the uniform deformation either leaves graphene (semi)metallic or opens up a small gap yet only beyond the mechanical breaking point of the graphene, contrary to claims in the literature based on tight-binding (TB) calculations. It is possible, however, to open up a global gap by a sine-like one-dimensional inhomogeneous deformation applied along any direction but the armchair one, with the largest gap for the corrugation along the zigzag direction (~0.5 eV) without any electrostatic gating. The gap opening has a threshold character with very sharp rise when the ratio of the amplitude A and the period of the sine wave deformation lambda exceeds (A/lambda)_c ~0.1 and the inversion symmetry is preserved, while it is threshold-less when the symmetry is broken, in contrast with TB-derived pseudo-magnetic field models.Comment: 6 pages, 6 figures; (v2) added figures illustrating opening gap in Graphene mesh on BN, expanded analysis illustrating absence of pseudo-magnetic fields in deformed Graphen

EXIST: Mission Design Concept and Technology Program

The Energetic X-ray Imaging Survey Telescope (EXIST) is a proposed very large area coded aperture telescope array, incorporating 8m^2 of pixellated Cd-Zn-Te (CZT) detectors, to conduct a full-sky imaging and temporal hard x-ray (10-600 keV) survey each 95min orbit. With a sensitivity (5sigma, 1yr) of ~0.05mCrab (10-150 keV), it will extend the ROSAT soft x-ray (0.5-2.5keV) and proposed ROSITA medium x-ray (2-10 keV) surveys into the hard x-ray band and enable identification and study of sources ~10-20X fainter than with the ~15-100keV survey planned for the upcoming Swift mission. At ~100-600 keV, the ~1mCrab sensitivity is 300X that achieved in the only previous (HEAO-A4, non-imaging) all-sky survey. EXIST will address a broad range of key science objectives: from obscured AGN and surveys for black holes on all scales, which constrain the accretion history of the universe, to the highest sensitivity and resolution studies of gamma-ray bursts it will conduct as the Next Generation Gamma-Ray Burst mission. We summarize the science objectives and mission drivers, and the results of a mission design study for implementation as a free flyer mission, with Delta IV launch. Key issues affecting the telescope and detector design are discussed, and a summary of some of the current design concepts being studied in support of EXIST is presented for the wide-field but high resolution coded aperture imaging and very large area array of imaging CZT detectors. Overall mission design is summarized, and technology development needs and a development program are outlined which would enable the launch of EXIST by the end of the decade, as recommended by the NAS/NRC Decadal Survey.Comment: 14 pages, 8 figures, 2 tables. PDF file only. Presented at SPIE (Aug. 2002) and to appear in Proc. SPIE, vol. 485