Excitation of polyatomic molecules by radiation

An elementary procedure for calculating quantum mechanically the time-dependent rotation-vibration wave function for a collisionless model of a polyatomic molecule in a monochromatic radiation field is described and applied to some very simple cases. It is concluded that molecules can in principle be strongly and selectively excited at radiation intensities which are too low to produce appreciable excitation in classical calculations. The excitation process is a coherent multi-photon Rabi precession between two discrete levels followed by a transition to a quasi-continuum of vibration-rotation states.     

Self-consistent many-body theory for the standard basis operator Green's functions

We propose a self-consistent many-body theory for the standard basis operator Green's functions and obtain an exact Dyson-type matrix equation for the interacting many-level systems. A zeroth order approximation, which neglects all the damping effects, is investigated in detail for the anisotropic Heisenberg model, the isotropic quadrupolar system and the Hubbard model. In the case of the anisotropic Heisenberg ferromagnet with both exchange and single-ion anisotropy the low-temperature renormalization of the spin-waves for the uniaxial ordering agrees with the Bloch-Dyson theory. For the spin-1 easy-plane ferromagnet, the critical parameters for the phase transition at zero temperature are determined and compared with other theories. The elementary excitation spectrum of the spin-1 isotropic quadrupolar system is calculated and compared with the random phase approximation and Callen-like decoupling schemes. Finally, the theory is applied to the study of the single-particle excitation spectrum of the Hubbard model.     

Baryon stopping as a signal of the mixed-phase onset

It is argued that the experimentally observed baryon stopping indicates a non-monotonous behavior as a function of the incident energy of colliding nuclei. This can be quantified by a midrapidity reduced curvature of the net-proton rapidity spectrum and reveals itself as a zigzag irregularity in the excitation function of this curvature. The three-fluid dynamic calculations with a hadronic equation of state (EoS) fail to reproduce this irregularity. At the same time, the same calculations with an EoS involving a first-order phase transition and a crossover one into the quark-gluon phase do reproduce this zigzag behavior, however only qualitatively.     

The phase diagram of QCD

Simple thermodynamic reasoning is used to argue that at temperatures of the order of a trillion kelvin, QCD, the theory which describes strongly interacting particles such as protons and neutrons under normal conditions, undergoes a phase transition to a plasma of more elementary constituents called quarks and gluons. A review is presented of what is known about the plasma phase both from theoretical calculations and from experiments involving the collisions of large atomic nuclei moving at relativistic speeds. Finally the behaviour of nuclear material under conditions of extreme density is considered, and possible exotic phenomena such as quark matter and colour superconductivity are discussed.     

The alpha-gamma transition of cerium is entropy driven

We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the critical point. Using a formulation of the total energy as a functional of the local density and of the f-orbital local Green's functions, we perform dynamical mean-field theory calculations within a new implementation based on the multiple linear muffin tin orbital (LMTO) method, which allows us to include semicore states. Our results are consistent with the experimental energy differences and with the qualitative picture of an entropy-driven transition, while also confirming the appearance of a stabilization energy of the alpha phase as the quasiparticle Kondo resonance develops.     

Anomalous bond-length behaviors of solid halogens under pressure

The three halogen solids(Cl_2, Br_2, and I_2) have the isostructural diatomic molecular phase I with a space group of Cmca at ambient pressure. At high pressure, they all go through an intermediate phase V with incommensurate structures before eventually dissociating into the monatomic phase II. However, a new structural transition between phase I and V with anomalous bond-length behavior was observed in bromine under pressure, which, so far, has not been confirmed in iodine and chlorine. Here, we perform first-principles calculations for iodine and chlorine. The new structural transition was predicted to be common to all three halogens under pressure. The transition pressures might be systematically underestimated by the imperfect van der Waals correction method, but they follow the order Cl_2 Br_2 I_2, which is consistent with other pressure-induced structural transitions such as metallization and the molecular-to-monatomic transition.     

Effect of electron-phonon interaction on optical response in one-dimensional cuprates

We examine the single-particle excitation and linear optical absorption spectra in the one-dimensional (1D) extended Hubbard-Holstein model. We perform dynamical density matrix renormalization group calculations with use of pseudo-site representation of phonons. We focus on the interplay among phonons and elementary excitations in 1D Mott insulators. The excitations in the Mott insulators are easily modified by the phonons. We discuss implications of the present results in light of spectroscopic measurements in 1D cuprates.     

Grain Boundary Phase Transitions and their Influence on Properties of Polycrystals

Grain boundary (GB) phase transitions can change drastically the properties of polycrystals. The GB wetting phase transition can occur in the two-phase area of the bulk phase diagram where the liquid (L) and solid (S) phases are in equlibrium. Above the temperature of the GB wetting phase transition a GB cannot exist in equlibrium contact with the liquid phase. The experimental data on GB wetting phase transitions in numerous systems are analysed. The GB wetting tie-line can continue in the one-phase area of the bulk phase diagram as a GB solidus line. This line represents the GB premelting or prewetting phase transitions. The GB properties change drastically when GB solidus line is crossed by a change in the temperature or concentration. The experimental data on GB segregation, energy, mobility and diffusivity obtained in various systems both in polycrystals and bicrystals are analysed. In case if two solid phases are in equilibrium, the GB “solid state wetting” can occur. In this case the layer of the solid phase 2 has to substitute GBs in the solid phase 1. Such GB phase transition occurs if the energy of two interphase boundaries is lower than the GB energy in the phase 1.     

Theory of elastic phase transitions in metals at high pressures. Application to vanadium

Structural transformations in elementary metals under high pressures are considered using the Landau theory of phase transitions, in which the finite strain tensor components play the role of the order parameter. As an example, the phase transition in vanadium observed at a pressure of 69 GPa is analyzed. It is shown that it is a first-order elastic phase transition, which is close to a second-order transition.     

Theory of the magnon-phonon interaction in magnetic field induced ferromagnet

The dependence of the elementary excitation energies and sound velocities on the magnetoelastic coupling and the magnetic field strength has been theoretically investigated in field-induced ferromagnets.It has been shown that near the field intensities, where the long range magnetic order appears, the acoustic quasi-phonon velocities and, in consequence, some elastic constants turn to zero. Such a behaviour has been interpreted as result of a structural phase transition.     

Mutual electron-ion interactions in electron impact ionization of a Ca beam

Summary We evaluate the role of electron-ion mutual interactions as a possible source of systematic errors in an experiment of electron impact ionization and excitation of an effusive Ca beam. By monitoring photons resulting from the impact excitation of a Ca resonant transition, the transmitted electron beam current by a sectored Faraday cup and total ion yields, we extract information about elementary processes responsible for ionization. We show that our diagnosis allows us to monitor the influence of the produced ionization on the elementary processes and on the density profile of the electro beam.     

Critical dynamics and relaxation of elementary excitations of the nematic phase of a non-heisenberg magnet with spin <Emphasis Type="Italic">S</Emphasis> = 1

The relaxation of elementary excitations (magnons) in the nematic phase of a magnet with spin S = 1 at the critical point of the nematic-to-ferromagnetic phase transition has been studied. Magnons in a three-dimensional nematic at the critical point have all of the properties of Goldstone excitations; in particular, their damping decrement tends to zero faster than the excitation frequency as the wave vector tends to zero. In the two-dimensional case, the ratio of the damping decrement to the frequency is small in the long-wavelength limit. The similarity between the behaviors of magnons in the spin nematic and in the isotropic Heisenberg ferromagnet has been underlined.     

Novel mechanism of photoinduced reversible phase transitions in molecule-based magnets

A novel microscopic mechanism of bidirectional structural changes is proposed for the photoinduced magnetic phase transition in Co-Fe Prussian blue analogs on the basis of ab initio quantum chemical cluster calculations. It is shown that the local potential energies of various spin states of Co are sensitive to the number of nearest neighbor Fe vacancies. As a result, the forward and backward structural changes are most readily initiated by excitation of different local regions by different photons. This mechanism suggests an effective strategy to realize photoinduced reversible phase transitions in a general system consisting of two local components.     

The magnetoelastic mechanism of singlet phase formation in a two-dimensional quantum antiferromagnet

A model describing the second-order phase transition with respect to the magnetoelastic coupling parameter from the antiferromagnetic (AFM) to the singlet state in a two-dimensional quantum magnet on a square lattice is proposed. The spectrum of elementary excitations in the singlet and AFM phases is calculated using an atomic representation, and the evolution of transverse and longitudinal branches of this spectrum is studied in the vicinity of the transition point. It is established that the AFM to singlet phase transition is related to softening of the longitudinal branch of oscillations. In the singlet phase, the gap plays the role of a parameter characterizing the distance to the phase transition point. It is shown that the spectrum of transverse oscillations in the AFM phase corresponds to the Goldstone boson. Based on an analysis of the stability of the spectrum of elementary excitations, a phase diagram is constructed that determines the regions of the existence of phases with plaquette-deformed lattices.     

Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions

The existence of an ice Ih/XI proton-ordering transition to a low-temperature ferroelectric phase has sparked considerable debate in the literature. Electronic density functional theory calculations, extended using graph invariants, confirm that a transition to a low-temperature ferroelectric phase should occur. The predicted transition at 98 K is in qualitative agreement with the observed transition at 72 K, and the low-temperature phase is the ferroelectric phase determined in diffraction experiments. The theoretical methods used to predict the phase transition are validated by comparing their prediction to the well-characterized ice VII/VIII proton-ordering transition.     

高压下Fe从bcc到hcp结构相变机理的第一性原理计算

采用基于密度泛函理论的第一性原理方法, 分别研究了压力作用下Fe从体心立方 (bcc,α 相) 结构到六角密排(hcp, ε相) 结构相变的两种不同的相变机理: 相变过程中出现亚稳定的面心立方(fcc) 结构(bcc-fcc-hcp) , 以及相变过程中没有出现亚稳定的fcc结构(bcc-hcp) . 计算结果表明: 静水压力条件下, 相变过程中并不会产生亚稳定的fcc结构, 这与最近的原位XRD实验测量结果相一致. 随着压力的增加, fcc-hcp的相变势垒逐渐增加, 压力趋向于阻止Fe从fcc结构到hcp结构的相变. 计算得到了相变过程中原子磁性和结构的详细信息, 分析表明相变过程中涉及复杂的磁性转变, 并且讨论了原子磁性对结构转变影响的物理机理. 此外, 对分子动力学模拟中产生亚稳定的fcc结构的原因也进行了讨论. 关键词： 相变机理 静水压力 第一性原理 铁     

IBFM for Ba isotopes and chaoticity

Fluctuation properties have been analysed for the energy levels predicted by IBFM calculations in the Ba isotopes¹²¹Ba to¹³¹Ba. The results indicate, in general, a situation which is close to the chaotic limit. For the lighter isotopes studied (121 and 123), a phase transition is obtained in the low-spin, positive parity states, from a situation close to regularity at low excitation energies, towards chaoticity at higher excitations.     

Hysteresis and first-order phase transition in the two-dimensional electron gas

We report experimental evidence of the first-order phase transitions in the two-dimensional electron gas formed in a gated wide GaAs/AlGaAs quantum well at even-integer quantum-Hall states. At the filling factor values of ν=2,4 and low temperatures, crossing of Landau levels through the application of the gate bias yields a suppression of the quantum-Hall-state excitation gap and hysteretical behaviour of the diagonal resistivity in up and down sweeps of the magnetic field. Detailed many-body calculations indicate the occurrence of a first-order phase transition and allow the determination of the exact properties of the electron ground states involved in the transition.     

关于海森堡反铁磁链材料LiVGe2O6有限温度相变的理论研究

自旋s=1的海森堡反铁磁链材料LiVGe₂O₆的磁化率以及 核磁共振实验表明该材料在临界温度约为22 K时由顺磁相转变为反铁磁Néel相, 且低温磁激发谱存在能隙. 本文在已有模型哈密顿量的基础上提出了一个低能场论模型——Ginzburg-Landau理论来描述 这一反铁磁链材料, 并运用这一理论讨论了LiVGe₂O₆由于自发对称性破缺导致的有限温度相变及 相应的磁化率变化情况, 理论计算很好地解释了现有的实验结果. 关键词： 海森堡模型 σ模型')" href="#">O(3)非线性σ模型 有限温度相变     

Structural phase transition of aluminum induced by electronic excitation

The dynamics of a structural phase transition induced by interband electronic excitation in aluminum is studied by determining the time evolution of the dielectric constant at 1.55 eV through the measurement of the transient reflectivity induced by an ultrafast pump pulse. The threshold fluence and the time scale for this transition are significantly less than the values necessary for ultrafast heat-induced melting, indicating that this phase change is caused by band structure collapse and lattice instability resulting from strong electronic excitation.