Search results for "Mean field theory"
showing 10 items of 174 documents
Mean field behaviour of Sr1−xCaxTiO3
1996
A systematic analysis of the dielectric constant as a function of temperature in SrTiO 3 : Ca crystals with Ca content of 0.0020, 0.0032, 0.0055. 0.0058, and 0.0110 shows that the Barrett parameters are clearly modified by the Ca content. We have found for each Ca concentration the temperature below which the contribution of the Ca induced clusters becomes sizeable. The values obtained for the fitted parameters in the Barrett formula allow us to trace a boundary between the low-temperature quantum paraelectric and ferroelectric regimes.
The influence of hydrostatic pressure on hysteresis phase transition in spin crossover compounds
1999
Abstract The effect of hydrostatic pressure on the transition temperature and the hysteresis widths of first order spin crossover phase transitions has been studied. A decrease as well as an increase of the hysteresis width with increasing pressure was reported in the literature. The increase of width with increasing pressure contradicts the expectation derived from mean field theory. We remeasured the pressure dependence of the temperature hysteresis of the compound [Fe(phy)2](BF4)2 (phy=1, 10-phenanthroline-2-carbaldehydephenylhydrazone). The spin transition temperatures at ambient temperature are T ↑ 1/2 =289±1 K, T ↓ 1/2 =283±1 K . An increase of the hysteresis width of d Δ T 1/2 / d p=…
Nature of the phase transition in spin crossover compounds
1990
Abstract Starting from the phenomenological free energy describing the spin equilibrium of continuous or gradual high spin (HS) ⇌ low spin (LS) transitions a reduced equation of state has been derived which is of the type known in mean field theories. The continuous HS ⇌ LS transitions of [Fe(2-pic-ND 2 ) 3 ]Cl 2 ·EtOD (2-pic = 2-picolylamine) at ambient pressure and p = 1200 bar and of [Fe(2-pic) 3 ]Cl 2 -MeOH can be classified as isobars above the critical point of the system. Around and below the critical point a complex behaviour is expected for thermodynamic reasons combined with the consequences of an elastic interaction mechanism between the HS and LS complex molecules in the crystal…
Analytical solution of 1D Ising-like systems modified by weak long range interaction
1999
It is well-known that 1D systems with only nearest neighbour interaction exhibit no phase transition. It is shown that the presence of a small long range interaction treated by the mean field approximation in addition to strong nearest neighbour interaction gives rise to hysteresis curves of large width. This situation is believed to exist in spin crossover systems where by the deformation of the spin changing molecules, an elastic coupling leads to a long range interaction, and strong bonding between the molecules in a chain compound leads to large values for nearest neighbour interaction constants. For this interaction scheme an analytical solution has been derived and the interplay betwe…
Polymer mixtures in confined geometries: Model systems to explore phase transitions
2005
While binary (A,B) symmetric polymer mixtures ind = 3 dimensions have an unmixing critical point that belongs to the 3d Ising universality class and crosses over to mean field behavior for very long chains, the critical behavior of mixtures confined into thin film geometry falls in the 2d Ising class irrespective of chain length. The critical temperature always scales linearly with chain length, except for strictly two-dimensional chains confined to a plane, for whichT; c ∝N; 5/8 (this unusual exponent describes the fractal contact line between segregated chains in dense melts in two spatial dimensions, d = 2). When the walls of the thin film are not neutral, but preferentially attract one …
Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory.
2019
We present a scheme for the calculation of energies and analytic energy gradients within spin-free exact two-component (SFX2C) theory in its mean-field variant, which we refer to as SFX2C-mf. In the presented scheme, the Foldy-Wouthuysen transformation is carried out after the spin-free four-component Hartree-Fock treatment such that in electron-correlated calculations only the non-mean-field part of the two-electron interactions is handled in an untransformed manner. The formulation of analytic gradients requires some adjustments in comparison with the nonrelativistic case, i.e., the additional solution of the spin-free Dirac Coulomb coupled-perturbed Hartee-Fock equations together with a …
γ-Ray Spectroscopy at the Limits: First Observation of Rotational Bands inLr255
2009
The rotational band structure of Lr-255 has been investigated using advanced in-beam gamma-ray spectroscopic techniques. To date, Lr-255 is the heaviest nucleus to be studied in this manner. One ro ...
Thermal history and structure of rotating protoneutron stars with relativistic equation of state
1999
We study the properties of general relativistic, slowly rotating, protoneutron stars. We explore the structure of rotating protoneutron stars with a wide range of the entropy per baryon, the lepton fraction and the baryonic mass in order to study the evolutionary history of protoneutron stars during the cooling epoch. We adopt the relativistic equation of state for dense matter derived within the relativistic mean field theory, which is based on the microscopic nuclear many-body framework, and checked by the experimental data of many nuclei. We provide broad information on the effect of rotation, temperature and lepton trapping of protoneutron stars with various baryonic masses. The evoluti…
Towards a novel energy density functional for beyond-mean-field calculations with pairing and deformation
2018
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We perform the optimization using three different numbers of the harmonic oscillator shells. We apply the new parameterizations in the O-Kr part of the nuclear chart and isotopic chain of Sn, and we compare the results with experimental values and those given by a parameterization obtained using a spherical code.
Mott insulator: Tenth-order perturbation theory extended to infinite order using a quantum Monte Carlo scheme
2005
We present a method based on the combination of analytical and numerical techniques within the framework of the dynamical mean-field theory. Building upon numerically exact results obtained in an improved quantum Monte Carlo scheme, tenth-order strong-coupling perturbation theory for the Hubbard model on the Bethe lattice is extrapolated to infinite order. We obtain continuous estimates of energy $E$ and double occupancy $D$ with unprecedented precision $\mathcal{O}({10}^{\ensuremath{-}5})$ for the Mott insulator above its stability edge ${U}_{c1}\ensuremath{\approx}4.78$ as well as critical exponents. The relevance for recent experiments on Cr-doped ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$ is po…