Topological catastrophe and isostructural phase transition in calcium

We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find, at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms connected through bifurcated bond paths and deep minima in the octahedral holes. At pressures above 80 kbar, the atoms bond through non-nuclear maxima that form in the octahedral holes. This topological change in the charge density softens the C' elastic modulus of fcc Ca, while C44 remains unchanged. We propose an order parameter based on applying Morse theory to the charge density, and we show that near the critical point it follows the expected mean-field scaling law with reduced pressure.     

Domain population in SrTiO3 below the cubic-to-tetragonal phase transition

High-angle double-crystal X-ray diffractometry (HADOX) has been applied to measure the intensity around three reciprocal lattice points: 400, 040 and 004 of SrTiO₃. Each point splits into two in the tetragonal phase according to the appearance of three kinds of domains; the temperature dependence of the intensity of component peaks at these points was measured under identical conditions. The results show that the domain population varies with temperature in a range of about 20 K below the transition. It is found, however, that the total intensities of 400 and 004 of the tetragonal phase are constant; this is observed by summing up the relevant intensity at the three reciprocal lattice points.     

Thermomodulation experiments at the cubic-to-tetragonal phase transition in SrTiO3

After a brief comment on the important features of strontium titanate and a critical review of recent optical work in this material, thermoabsorption results at the cubic-to-tetragonal second-order phase transition are reported. Use of insulating samples has been possible by means of indirect heating. Optical evidence of the phase change is seen for the momentum-forbidden transitions starting at the indirect gap energy. This is discussed in terms of the relaxation of the momentum condition brought about by structural fluctuations near the transition temperature T₀. Part of the effect may be related to the increasing static distortion of the lattice in the tetragonal state. The results presented also confirm earlier pictures of the absorption threshold as due to LO-phonon-assisted Γ₁₅→X₃ transitions (with phonon energy equal to 52 meV). Furthermore, in the vicinity of T₀, an extra thermomodulation signal, corresponding to a weak absorption threshold ? 20 meV higher than the gap, becomes visible. This critical point is also particularly sensitive to the application of electric fields, as found by electroabsorption results obtained at liquid nitrogen temperature.     

Cubic-tetragonal phase transition in SrTiO3 revisited: Landau theory and transition mechanism

Abstract

Existing experimental data for the antiferroelastic phase transition in strontium titanate are reviewed and analysed using a Landau free energy of the form ΔG = 1/2Aθs (cothθs/ Tc-colb.θ/T)Q² + 1/4BQ ⁴ + 1/6CQ ⁶, with A = 0·6472 J K^?1mol^?1, B = 29·12 Jmol^?1, C = 39·27 Jmol, T _c= 105·6 K, θ _S = 60·8 K. The temperature dependence of the critical exponent is found to be due to the delicate balance between the Q ⁴ and Q ⁶ terms in the free energy expansion, and the saturation of the order parameter at low temperatures.

The spontaneous strains observed in this phase transition are not consistent with simple rotation of the TiO₆ octahedra around [001], An alternative model is proposed, where these octahedra expand in order to preserve the volume of the twelve-fold co-ordinated Sr site and the spacing between SrO₃ pseudo-closepacked layers.     

Theory of the isostructural extension-contraction phase transition in proper ferroelastics

Using the phenomenological Landau theory of phase transitions, a diagram of states and anomalies of physical characteristics are investigated in the area of conditions corresponding to isostructural transitions in a high-symmetric phase. A cubic phase with a two-component order parameter describing the ferroelastic extension-compression transition is considered as an example.     

三维X-Y模型的滞后标度和动态相变行为

采用Monte Carlo方法对3DX-Y模型进行数值模拟计算，研究了在非线性外场驱动下3DX-Y模 型的滞后标度和动态相变.得出了滞后标度关系为Area～h^α₀ωβ(1-T/T_c)^γ， 其中α=0.57，β=0.34，γ=0.90.发现其动态相变行为在一定的临界参数条件下，初始短周 期(周期数PN≤10)内的结果具有与Ising模型类似的对称性破缺；但在长周期内(PN≥200)的 结果则明显区别于Ising模型而与Heisenberg模型相近，也即无稳定动态有序铁磁相的存在. 关键词： X-Y模型 滞后标度 动态相变 Monte Carlo方法     

Nonlinear dielectric susceptibility in SrTiO3 and possible nature of the low-temperature phase

The nonlinear dielectric susceptibility of SrTiO₃ is studied experimentally. Intense higher-order harmonics of the polarization, whose amplitudes grow with decreasing temperature and saturate at T<4 K, are observed in the temperature range T<50 K. Hysteresis phenomena, differences in the zero-field cooling (ZFS) and field cooling (FC) regimes for the higher-order harmonics, are observed when a constant electric field is applied. The existence in SrTiO₃ of a strongly frustrated state, which arises when the interaction of the structural and ferroelectric order parameters is taken into account, is proposed. The low-temperature state of SrTiO₃ is analyzed on the basis of a phase diagram which is similar to that of a spin glass [S. Kirkpatrick and D. Sherington, Phys. Rev. B 17, 4384 (1978); J. R. L. De Almeida and D. J. Thouless, J. Phys. A 11, 983 (1978)]. Pis’ma Zh. éksp. Teor. Fiz. 63, No. 8, 634–639 (25 April 1996)     

Experimental evidence for a high-pressure isostructural phase transition in osmium

We have measured the isothermal equation of state (EOS) of osmium to 75 GPa under hydrostatic conditions at room temperature using angle-dispersive x-ray diffraction. A least-squares fit of this data using a third-order Birch-Murnaghan EOS yields an isothermal bulk modulus K0=411+/-6 GPa, showing osmium is more compressible than diamond. Most importantly, we have documented an anomaly in the compressibility around 25 GPa associated with a discontinuity in the first pressure derivative of the c/a ratio. This discontinuity plausibly arises from the collapse of the small hole-ellipsoid in the Fermi surface near the L point.     

First principles study of isostructural phase transition in Sb2Te3 under high pressure

The structural properties, electronic band structure and Bader charge of Sb₂Te₃ under hydrostatic pressure were simulated using density functional theory in order to study isostructural phase transitions (IPT) in Sb₂Te₃. The theoretical results showed that the axial ratio c /a did not exhibit any anomaly below 6 GPa. The variations of bond lengths were discontinuous at 2.5 GPa, which suggested considerable changes in interatomic interactions and provided sound support to the IPT. The effective charges of Sb and Te atoms showed significant discontinuous variations at 2.5 GPa, which revealed a strong redistribution of the electronic charge density and considerably changed interactions among bonding atoms. Thus, the IPT is originated from the considerable variation in the electronic charge density. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

First order phase transition in an anharmonic ising lattice

Criteria are derived for the existence of a first order phase transition in a compressible anharmonic Ising lattice. The analysis is based on a variational calculation and on the assumption that a compressible harmonic Ising lattice does not show a first order transition. A first order transition can occure only if the lattice and magnetic Grüneisen constants have the same sign and if the pressure is below some critical value. At this pressure the transition changes from first to second order. The results are applied to ammonium cloride exhibiting an order disorder transition of this type.     

Chiral phase transition in lattice QCD with dynamical quarks

The effect of virtual light quark loops on the chiral phase transition in lattice QCD with staggered fermions is investigated by employing the pseudo-fermion Monte Carlo method on a 6³ × 2 lattice. The variation in the order parameter $\text{〈}\text{ψ}\text{ψ〉}$ is found to become less sharp than the quenched case, indicating a second order chiral phase transitioon in the full theory.     

Second-order phase transition in causal dynamical triangulations

Causal dynamical triangulations are a concrete attempt to define a nonperturbative path integral for quantum gravity. We present strong evidence that the lattice theory has a second-order phase transition line, which can potentially be used to define a continuum limit in the conventional sense of nongravitational lattice theories.     

Near-surface structural phase transition of SrTiO3 studied with zero-field beta-detected nuclear spin relaxation and resonance

We demonstrate that zero-field beta-detected nuclear quadrupole resonance and spin relaxation of low energy (8)Li can be used as a sensitive local probe of structural phase transitions near a surface. We find that the transition near the surface of a SrTiO(3) single crystal occurs at T(c) approximately 150K, i.e., approximately 45K higher than T(c)bulk, and that the tetragonal domains formed below T(c) are randomly oriented.     

Quantum dynamical phase transition in a system with many-body interactions

Recent experiments, [G.A. Álvarez, E.P. Danieli, P.R. Levstein, H.M. Pastawski, J. Chem. Phys. 124 (2006) 194507], have reported the observation of a quantum dynamical phase transition in the dynamics of a spin swapping gate. In order to explain this result from a microscopic perspective, we introduce a Hamiltonian model of a two level system with many-body interactions with an environment whose excitation dynamics is fully solved within the Keldysh formalism. If a particle starts in one of the states of the isolated system, the return probability oscillates with the Rabi frequency ω₀. For weak interactions with the environment , we find a slower oscillation whose amplitude decays with a rate . However, beyond a finite critical interaction with the environment, , the decay rate becomes . The oscillation period diverges showing a quantum dynamical phase transition to a Quantum Zeno phase consistent with the experimental observations.     

Noised-induced phase transition in an oscillatory system with dynamical traps

A new type of noised induced phase transitions is proposed. It occurs in noisy systems with dynamical traps. Dynamical traps are regions in the phase space where the regular forces are depressed substantially. By way of an example, a simple oscillatory system with additive white noise is considered and its dynamics is analyzed numerically. The dynamical trap region is assumed to be located near the x-axis where the velocity v of the system becomes sufficiently low. The meaning of this assumption is discussed. The observed phase transition is caused by the asymmetry in the residence time distribution in the vicinity of zero value velocity. This asymmetry is due to a cooperative effect of the random Langevin force in the trap region and the regular force not changing the direction of action when crossing the trap region.Received: 25 April 2003, Published online: 19 November 2003PACS: 05.40.-a Fluctuation phenomena, random processes, noise, and Brownian motion - 05.45.-a Nonlinear dynamics and nonlinear dynamical systems - 05.70.Fh Phase transitions: general studies     

Observation of a near-surface structural phase transition in SrTiO3 by optical second harmonic generation

A near-surface structural phase transition on a SrTiO3 single crystal, occurring at T(*) about 45 K above the bulk cubic-to-tetragonal transition, is observed by means of optical second harmonic generation. The temperature dependence of the second harmonic field in the vicinity of T(*) is described with a phenomenological Landau-type model.     

Ideal soft mode-type quantum phase transition and phase coexistence at quantum critical point in 18O-exchanged SrTiO3

The quantum ferroelectric phase transition of 18O-exchanged SrTiO3 (x% exchanged SrTiO3 is abbreviated as STO18-x) was investigated by Raman scattering as a function of x. The result indicates the ideal soft mode-type quantum ferroelectric phase transition of STO18-x, where the 18O exchange enhances the softening of the soft mode by the suppression of quantum fluctuation. In the vicinity of the quantum critical point (x approximately xc=33%), the system results in the ferroelectric-paraelectric phase coexistence state, in clear contrast to the homogeneous ferroelectric phase in STO18-x, whose x is sufficiently larger than xc. Simultaneously, the softening of the soft mode becomes strongly rounded with the underdamped oscillation. The present result indicates that the sensitivity of the soft phonon vibration to the mass disorder is dramatically enhanced in the vicinity of the quantum critical point.     

Thermal,spectroscopic and structural characterization of isostructural phase transition in 4-hydroxybenzaldehyde

Polycrystalline samples of 4-hydroxybenzaldehyde (4-HOBAL) were investigated using differential scanning calorimeter (DSC), Raman spectroscopy and X-ray powder diffraction. The DSC data indicated that 4-HOBAL on heating undergoes a polymorphic transformation from polymorph I to polymorph II. The polymorph II formed remains metastable at ambient condition and transforms to polymorph I when annealed at ambient temperature for more than seven days. The structural information of polymorphs I and II obtained using its X-ray powder diffraction patterns indicated that 4-HOBAL undergoes an isostructural phase transition from polymorph I (monoclinic, P2₁/c) to polymorph II (monoclinic, P2₁/c). Raman data suggest that this structural change is associated with some change in its molecular interactions. Thus, in 4-HOBAL the polymorphic phase transformation (II to I) even though energetically favoured is kinetically hindered.