Search results for " function"
showing 10 items of 9395 documents
AC Switching of Relaxor PLZT Ceramics
2005
The switching under application of bipolar ac field is studied by recording of the hysteresis loops in wide temperature and field range in PLZT x/65/35 ceramics. The qualitative difference of the shape of hysteresis loops above and below the freezing temperature is attributed to backswitching in relaxor phase due to the depolarization field produced by the bound charges located at the interphase boundaries. The application of the quasistatic approach to analysis of the experimental data allows us to obtain parameters of the distribution function of local coercive fields from the field dependence of the switching charge derivative on field.
First principles simulations of F centers in cubic SrTiO 3
2005
Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the t…
Continuous theory of switching in geometrically confined ferroelectrics
2014
A theory of ferroelectric switching in geometrically confined samples like thin films and multilayers with domain structure has been proposed. For that we use Landau–Khalatnikov (LK) equations with free energy functional being dependent on polarization gradients. In this case, the consistent theory can be developed as for thin ferroelectric films and multilayers the domain structure reduces to Fourier series in ferroelectric polarization. The specific calculations are presented for thin film ferroelectric with dead layers and ferro-/paraelectric multilayer. Our theory is generalizable to ferroelectrics and multiferroics with other geometries.
Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites
2002
Abstract We review results of our recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect migration. The majority of our results were obtained using the quantum-chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree–Fock formalism, as well as the shell model (SM). The main findings are compared with those obtained by means of ab initio density fu…
Probabilities, States, Statistics
2016
In this chapter we clarify some important notions which are relevant in a statistical theory of heat: The definitions of probability measure, and of thermodynamic states are illustrated, successively, by the classical Maxwell-Boltzmann statistics, by Fermi-Dirac statistics and by Bose-Einstein statistics. We discuss observables and their eigenvalue spectrum as well as entropy and we calculate these quantities for some examples. The chapter closes with a comparison of statistical descriptions of classical and quantum gases.
Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS2
2021
A reversible density driven insulator to metal to insulator transition in high-spin MnS_{2} is experimentally observed, leading with a colossal electrical resistance drop of 10^{8} Ω by 12 GPa. Density functional theory simulations reveal the metallization to be unexpectedly driven by previously unoccupied S_{2}^{2-} σ_{3p}^{*} antibonding states crossing the Fermi level. This is a unique variant of the charge transfer insulator to metal transition for negative charge transfer insulators having anions with an unsaturated valence. By 36 GPa the emergence of the low-spin insulating arsenopyrite (P2_{1}/c) is confirmed, and the bulk metallicity is broken with the system returning to an insula…
Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice
2010
Using results of density functional theory (DFT) calculations the first attempt towards the understanding of Y2O3 particles formation in oxide dispersed strengthened (ODS) ferritic–martensitic steels was performed. The present work includes modeling of single defects (O impurity atom, Fe vacancy and Y substitute atom), interaction between substituted Y atoms, Y–Fe vacancy pairs and oxygen impurity atoms in the iron matrix. The calculations have showed the repulsive interaction between the two Y substitute atoms at any separation distances that might mean that the oxygen atoms or O atoms with vacancies are required to form binding between atoms in the yttrium oxide nanoclusters.
Relation between the Fukui function and the Coulomb hole
2005
By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom. The link between the formation of an electron-hole pair and the condensed Fukui function provides insights on the possible negativity of the Fukui function which is interpreted in terms of two phenomena: overscreening and over-strengthening.
Properties of condensed spin-aligned atomic hydrogen from variational calculations
1979
The optimal Jastrow-type ground-state wave function of spin-aligned atomic hydrogen is calculated using the pair potential of Kolos and Wolniewicz. The optimization is performed by solving the Euler equation in the hypernetted chain approximation. Accurate energies as well as pair-distribution functions are obtained. The Bose-Einstein condensate fraction is evaluated from the one-particle momentum distribution. The pair distribution function is also used to obtain stability criteria for the system and minimal values for the aligning magnetic field are calculated at low densities. The resulting values of the minimal aligning fields are considerably higher than those obtained previously.
Singularity formation in the Gross-Pitaevskii equation and collapse in Bose-Einstein condensates
2004
We study the mechanisms of collapse of the condensate wave function in the Gross-Pitaevskii theory with attractive interparticle interaction. We reformulate the Gross-Pitaevskii equation as Newton's equations for a flux of particles, and introduce the collapsing fraction of particles. We assume that this collapsing fraction is expelled from the condensate due to dissipation. Using this hypothesis we analyze the dependence of the collapse behavior on the initial conditions. We find that, for a properly chosen negative scattering length, the remnant fraction of atoms becomes larger when the initial aspect ratio of the condensate is increased.