First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures

Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to structural lattice parameters with typical errors of -2% and 2%. Due to a strong coupling between structure and polarization, the order parameter of ferroelectric transitions, they result in large errors in estimation of temperature dependent ferroelectric structural transition properties. Here, we employ a recently developed GGA functional of Wu and Cohen [Phys. Rev. B 73, 235116 (2006)] and determine total-energy surfaces for zone-center distortions of BaTiO3, PbTiO3, and SrTiO3, and compare them with the ones obtained with calculations based on standard LDA and GGA. Confirming that the Wu and Cohen functional allows better estimation of structural properties at 0 K, we determine a new set of parameters defining the effective Hamiltonian for ferroelectric transition in BaTiO3. Using the new set of parameters, we perform molecular-dynamics (MD) simulations under effective pressures p=0.0 GPa, p=-2.0 GPa, and p=-0.005T GPa. The simulations under p=-0.005T GPa, which is for simulating thermal expansion, show a clear improvement in the cubic to tetragonal transition temperature and c/a parameter of its ferroelectric tetragonal phase, while the description of transitions at lower temperatures to orthorhombic and rhombohedral phases is marginally improved. Our findings augur well for use of Wu-Cohen functional in studies of ferroelectrics at nano-scale, particularly in the form of epitaxial films where the properties depend crucially on the lattice mismatch.Comment: 10 pages, 7 figures, 3 tables, resubmitted to PR

First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme

We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matrix dimension corresponds to the number of grid points in the unit cell of electrodes, which is much larger than that of sites in the tight-binding approach. The procedure using the ratio matrices of the overbridging boundary-matching technique [Phys. Rev. B {\bf 67}, 195315 (2003)], which is related to the wave functions of a couple of grid planes in the matching regions, greatly reduces the computational effort to calculate self-energy terms without losing mathematical strictness. In addition, the present procedure saves computational time to obtain Green's function of the semi-infinite system required in the Landauer-B\"uttiker formula. Moreover, the compact expression to relate Green's functions and scattering wave functions, which provide a real-space picture of the scattering process, is introduced. An example of the calculated results is given for the transport property of the BN ring connected to (9,0) carbon nanotubes. The wave function matching at the interface reveals that the rotational symmetry of wave functions with respect to the tube axis plays an important role in electron transport. Since the states coming from and going to electrodes show threefold rotational symmetry, the states in the vicinity of the Fermi level, whose wave function exhibits fivefold symmetry, do not contribute to the electron transport through the BN ring.Comment: 34 page

Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian

A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective Hamiltonian clarify that dead layers (or passive layers) between ferroelectrics and electrodes markedly affect the properties of capacitors, and predict that the system is unable to hop between a uniformly polarized ferroelectric structure and a striped ferroelectric domain structure at low temperatures. Simulations of hysteresis loops of thin-film capacitors are also performed, and their dependence on film thickness, epitaxial constraints, and electrodes are discussed.Comment: 12 figures, 1 table. Submitted to PRB v2->v3: Major changes are underlined in the manuscript. Added new reference

EFFECT OF COAL UPGRADING ON RHEOLOGY OF COAL WATER MIXTURE

Coal water mixture (CWM) is coal-water slurry in which particles of coal with a certain particle size distribution are suspended in water. CWM is required to have the highest possible coal concentration and a moderate viscosity in order to make handling easy. The main purpose of this study is to obtain the effect of coal upgrading on the rheology of CWM in terms of finding the most suitable dispersing additive in producing CWM with highest coal concentration. Two kinds of coal, raw and upgraded coal, from three areas in Indonesia have been used. Three kinds dispersing additives, i.e. formalin conden- sation product of naphthalene sulfuric acid (NSF), polystyrene sulfonic acid (PSS) and poly (meth) acrylate (PMA) were tested to produce CWM with good flow characteristics. The rheology of CWM was prepared, measured by a stress control type rheometer (Rheometric Scientific Co. Ltd., SR-5) in steady shear mode at 25ºC. The apparent viscosity of upgraded coals showed a better slurry-ability of CWM as a function of coal concentration for every dispersing additive compared to the raw coal

THE EFFECT OF DISPERSING AND STABILIZING ADDITIVE ON THE STABILITY OF UPGRADED COAL WATER MIXTURE

The upgraded brown coal water mixture (UBCWM) stability with several dispersing and stabilizing additives was studied based on coal sedimentation time history. UBCWM was filled up in a settling column; which has four holes in the upper, upper middle, bottom middle and middle side to take samples. Results indicate that the addition of Naphthalene sulfonate formaldehyde condensate (NSF) as dispersant together with S-194 some kinds of bio polysacharide with long branches produced by Dainippon Pharmaceutical Co. Ltd. as stabilizer, produces UBCWM with the best stability compare with that by using polystyrene sulfonate (PSS) and polymethacrylate (PMA) together with carboxyl methyl cellulose (CMC) and S-60 also some kinds of bio polysacharide, but without branches pro- duced by Dainippon Pharmaceutical Co. Ltd . Even the addition of S-194 results UBCWM with good stability, from the economical point of view, the addition of S-194 is a problem. The price of S-194 is expensive, whereas CMC is abundant and cheap. Therefore, the use of CMC as stabilizing additive was also effective in preparing stable UBCWM according to the stability of the UBCWM by using S- 194 and CMC is not significantly different

Algebraic Correlation Function and Anomalous Diffusion in the HMF model

In the quasi-stationary states of the Hamiltonian Mean-Field model, we numerically compute correlation functions of momenta and diffusion of angles with homogeneous initial conditions. This is an example, in a N-body Hamiltonian system, of anomalous transport properties characterized by non exponential relaxations and long-range temporal correlations. Kinetic theory predicts a striking transition between weak anomalous diffusion and strong anomalous diffusion. The numerical results are in excellent agreement with the quantitative predictions of the anomalous transport exponents. Noteworthy, also at statistical equilibrium, the system exhibits long-range temporal correlations: the correlation function is inversely proportional to time with a logarithmic correction instead of the usually expected exponential decay, leading to weak anomalous transport properties

Statistical Mechanics of Dictionary Learning

Finding a basis matrix (dictionary) by which objective signals are represented sparsely is of major relevance in various scientific and technological fields. We consider a problem to learn a dictionary from a set of training signals. We employ techniques of statistical mechanics of disordered systems to evaluate the size of the training set necessary to typically succeed in the dictionary learning. The results indicate that the necessary size is much smaller than previously estimated, which theoretically supports and/or encourages the use of dictionary learning in practical situations.Comment: 6 pages, 4 figure

Bi-stability of mixed states in neural network storing hierarchical patterns

We discuss the properties of equilibrium states in an autoassociative memory model storing hierarchically correlated patterns (hereafter, hierarchical patterns). We will show that symmetric mixed states (hereafter, mixed states) are bi-stable on the associative memory model storing the hierarchical patterns in a region of the ferromagnetic phase. This means that the first-order transition occurs in this ferromagnetic phase. We treat these contents with a statistical mechanical method (SCSNA) and by computer simulation. Finally, we discuss a physiological implication of this model. Sugase et al. analyzed the time-course of the information carried by the firing of face-responsive neurons in the inferior temporal cortex. We also discuss the relation between the theoretical results and the physiological experiments of Sugase et al.Comment: 18 pages, 6 figure

On-line learning of non-monotonic rules by simple perceptron

We study the generalization ability of a simple perceptron which learns unlearnable rules. The rules are presented by a teacher perceptron with a non-monotonic transfer function. The student is trained in the on-line mode. The asymptotic behaviour of the generalization error is estimated under various conditions. Several learning strategies are proposed and improved to obtain the theoretical lower bound of the generalization error.Comment: LaTeX 20 pages using IOP LaTeX preprint style file, 14 figure