Mechanism of phase transitions and the electronic density of states in (La,Sm)FeAsO1−x_{1-x}Fx_x from ab initio calculations

The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed by close-lying single-well and double-well potentials, which gives rise to the tetragonal-to-orthorhombic structural transition, appearance of the magnetic order, and an anomaly in the specific heat capacity observed experimentally at temperatures below $\sim$140--160 K. We propose a mechanism for these transitions and suggest that these phenomena are generic to all compounds containing FeAs layers. For $x>$0.0 we demonstrate that transition temperatures to the superconducting state and their dependence on $x$ correlate well with the calculated magnitude of the electronic density of states at the Fermi energy.Comment: 4 pages, 3 figures, 1 tabl

Effective permittivity of mixtures of anisotropic particles

We use a new approach to derive dielectric mixing rules for macroscopically homogeneous and isotropic multicomponent mixtures of anisotropic inhomogeneous dielectric particles. Two factors of anisotropy are taken into account, the shape of the particles and anisotropy of the dielectric parameters of the particles' substances. Our approach is based upon the notion of macroscopic compact groups of particles and the procedure of averaging of the fields over volumes much greater than the typical scales of these groups. It enables us to effectively sum up the contributions from multiple interparticle reemission and short-range correlation effects, represented by all terms in the infinite iterative series for the electric field strength and induction. The expression for the effective permittivity can be given the form of the Lorentz-Lorenz type, which allows us to determine the effective polarizabilities of the particles in the mixture. These polarizabilities are found as integrals over the regions occupied by the particles and taken of explicit functions of the principal components of the permittivity tensors of the particles' substances and the permittivity of the host medium. The case of a mixture of particles of the ellipsoidal shape is considered in detail to exemplify the use of general formulas. As another example, Bruggeman-type formulas are derived under pertinent model assumptions. The ranges of validity of the results obtained are discussed as well.Comment: 9 pages, 4 figure

First order transition and phase separation in pyrochlores with colossal-magnetoresistance

Tl$_{2}$Mn$_{2}$O$_{7}$ pyrochlores present colossal magnetoresistance (CMR) around the long range ferromagnetic ordering temperature (T$_{C}$). The character of this magnetic phase transition has been determined to be first order, by purely magnetic methods, in contrast to the second order character previously reported by Zhao et al. (Phys. Rev. Lett. 83, 219 (1999)). The highest CMR effect, as in Tl$_{1.8}$Cd$_{0.2}$Mn$_{2}$O$_{7}$, corresponds to a stronger first order character. This character implies a second type of magnetic interaction, besides the direct superexchange between the Mn$^{4+}$ ions, as well as a phase coexistence. A model is proposed, with a complete Hamiltonian (including superexchange and an indirect interaction), which reproduce the observed phenomenology.Comment: 6 pages. Figures include

Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the triplet exciton in NaCl and found no energy minimum corresponding to the self-trapped exciton (STE) contrary to the experimental evidence and previous calculations. To explore the origin of this problem we modelled the self-trapped hole in NaCl using hybrid density functionals and an embedded cluster method. Calculations show that the stability of the self-trapped state of the hole drastically depends on the amount of the exact exchange in the density functional: at less than 30% of the Hartree-Fock exchange, only delocalized hole is stable, at 50% - both delocalized and self-trapped states are stable, while further increase of exact exchange results in only the self-trapped state being stable. We argue that the main contributions to the self-trapping energy such as the kinetic energy of the localizing charge, the chemical bond formation of the di-halogen quasi molecule, and the lattice polarization, are represented incorrectly within the Kohn-Sham (KS) based approaches.Comment: 6 figures, 1 tabl

MULTIPROCESSOR MODELING TECHNOLOGIES FOR THE APPLIED STATISTICAL TASKS

The work considers the multiprocessors technologies of modeling for Monte Carlo tasks. It is shown that only application of the modern super productive systems permitted the new way to realize the mechanism of corresponding partitioned computations. The calculating schemes that supply to provide the increase of productivity and calculations' speed effectiveness are shown. In this article the modified algorithm of parallel calculations is offered based on the Monte Carlo method. Here every calculator has its own random generator of numbers. Thus intermediate calculations come true independently on the different, separately taken blades of cluster, "calculators". The results are already processed on some separately taken master -blades ("analyzer"). This allows to get rid from the necessary presence of router-communicator between the random generator of numbers and "calculator". Obviously, that such decision allows to accelerate the process of calculations. It is shown that the parallel algorithms of the Monte Carlo method are stable to any input data and have the maximal parallel form and, thus, minimal possible time of realization using the parallel computing devices. If it is possible to appoint one processor to one knot of calculation. Thus the realization of calculations becomes possible in all knots of net area in parallel and simultaneously.The work considers the multiprocessors technologies of modeling for Monte Carlo tasks. It is shown that only application of the modern super productive systems permitted the new way to realize the mechanism of corresponding partitioned computations. The calculating schemes that supply to provide the increase of productivity and calculations' speed effectiveness are shown. In this article the modified algorithm of parallel calculations is offered based on the Monte Carlo method. Here every calculator has its own random generator of numbers. Thus intermediate calculations come true independently on the different, separately taken blades of cluster, "calculators". The results are already processed on some separately taken master -blades ("analyzer"). This allows to get rid from the necessary presence of router-communicator between the random generator of numbers and "calculator". Obviously, that such decision allows to accelerate the process of calculations. It is shown that the parallel algorithms of the Monte Carlo method are stable to any input data and have the maximal parallel form and, thus, minimal possible time of realization using the parallel computing devices. If it is possible to appoint one processor to one knot of calculation. Thus the realization of calculations becomes possible in all knots of net area in parallel and simultaneously