The thermal metal-insulator phase transition in (EDO-TTF)2PF6

ABSTRACT

The thermal metal-insulator phase transition in the π-stacked (EDO-TTF)₂PF₆ charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.     

Surface metal-insulator transition on a vanadium pentoxide (001) single crystal

In situ band gap mapping of the V2O5(001) crystal surface revealed a reversible metal-to-insulator transition at 350-400 K, which occurs inhomogeneously across the surface and expands preferentially in the direction of the vanadyl (V=O) double rows. Supported by density functional theory and Monte Carlo simulations, the results are rationalized on the basis of the anisotropic growth of vanadyl-oxygen vacancies and a concomitant oxygen loss driven metal-to-insulator transition at the surface. At elevated temperatures irreversible surface reduction proceeds sequentially as V2O5(001) --> V6O13(001) --> V2O3(0001).     

Commensurate-incommensurate magnetic phase transition in magnetoelectric single crystal LiNiPO(4)

Neutron scattering studies of single crystal LiNiPO4 reveal a spontaneous first-order commensurate-incommensurate magnetic phase transition. Short- and long-range incommensurate phases are intermediate between the high temperature paramagnetic and the low temperature antiferromagnetic phases. The modulated structure has a predominant antiferromagnetic component, giving rise to satellite peaks in the vicinity of the fundamental antiferromagnetic Bragg reflection, and a ferromagnetic component, giving rise to peaks at small momentum transfers around the origin at (0,+/-Q,0). The wavelength of the modulated magnetic structure varies continuously with temperature. It is argued that the incommensurate short- and long-range phases are due to spin-dimensionality crossover from a continuous to the discrete Ising state.     

Studies of metal-insulator transition in TiSxSe2-x single crystals

A temperature induced metal-insulator transition has been found in TiS_xSe_2-x single crystals. The M-I transition is found to occur over the temperature range 250° to 300°C for 1.0 ≤ x ≤ 1.7. The present observation of the M-I transition has been compared and contrasted with the earlier reported M-I transition in TiS_1.7 single crystals. Evidence is presented and arguments are put forward in support of the occurrence of the M-I transition in terms of the variation in disorder of the extra Ti atoms in the van der Waals gap. The possible reason for the suppression of the M-I transition in TiS_xSe_2-x for x ≤ 1 is outlined.     

The metal-insulator transition and the phase transition in metal-ammonia solutions

The ground state of impurity metal (sodium) atoms in liquid ammonia close to the solvated state of the free electrons is considered. It is shown that the critical solubility point lying on the metal side of the metal-insulator transition is determined by the Coulomb interaction between the ions and electrons in the overlapping impurity states, classically accessible spheres of which form an infinite percolation cluster. The percolation conductivity via the impurity states is estimated. The estimate agrees with the experimental data near the critical solubility point. Zh. éksp. Teor. Fiz. 111, 938–948 (March 1997)     

Quasiparticle dynamics in the vicinity of metal-insulator phase transition in NaxCoO2

Layered cobaltates embody novel realizations of correlated matter on a spin-1/2 triangular lattice. We report a high-resolution systematic photoemission study of the insulating cobaltates. The observation of a single-particle gap opening and band folding provides direct evidence of anisotropic particle-hole instability on the Fermi surface due to its unique topology. Overlap of the measured Fermi surface is observed with the square root 3xsquare root 3 charge-order Brillouin zone near x=1/3 but not at x=1/2 where the insulating transition is actually observed. Unlike conventional density waves, charge stripes, or band insulators, the onset of the gap depends on the quasiparticle's quantum coherence which is found to occur well below the disorder-order symmetry breaking temperature of the crystal (the first known example of its kind).     

Dielectric properties and phase transition of zinc tris(thiourea) sulfate single crystal

The dielectric properties and the ferroelectric to paraelectric phase transition of zinc tris(thiourea) sulfate (ZTS) single crystal have been investigated in a wide range of temperatures and frequencies. In the lower frequency region the real part of dielectric permittivity of the ZTS crystal shows a sudden increase at 323 K. Prominent first-order ferroelectric to paraelectric phase transition at 323 K has been observed in the plot of dielectric permittivity versus temperature at different frequencies. It has been observed that the phase transition occurs in ZTS crystal with a low degree of disorder. Surprisingly, it has been observed for ZTS that the value of the dielectric permittivity is only about 10 at high frequencies and is found to increase to 50 at low frequencies. Dielectric loss has higher values in the paraelectric region.     

Hall effect in the normal phase of the organic superconductor (TMTSF)2PF6

We report accurate Hall effect measurements performed in the normal phase of the quasi-one-dimensional organic conductor (TMTSF)2PF6 at ambient pressure. The Hall coefficient is found to be strongly temperature dependent all the way from 300 K down to the spin density wave onset arising around 12 K. These new results emphasize the existence of a high temperature regime above 130 K where the Fermi liquid model is not satisfactory.     

A study of the structural phase transition in strontium titanate single crystal by coherent and incoherent second optical harmonic generation

The surface phase transition in a SrTiO₃ crystal was studied by second optical harmonic generation. Nonlinear optical response singularities were observed at temperature T*=145 K, which was 40 K higher than the T_c structural phase transition temperature in the crystal volume. Nonlinear critical opalescence in the crystal volume caused by the presence of point defects was studied. The second harmonic field and the intensity of critical opalescence were calculated based on the phenomenological model of nonlinear optical processes with the use of the Landau theory of phase transitions.     

Metal-semiconductor transition in single crystal chalcopyrite (CuFeS2)

Electrical and volume measurements to high pressure indicate two phase transitions at 294 K in a natural crystal of chalcopyrite. At 28 kbar there is a semiconductor-semiconductor transition and at 65 kbar a semiconductor-metal transition.     

On the mean-field theory of the metal-insulator phase transition

Two mean-field models describing the metal-insulator phase transition are studied. In the model due to Keldysh and Kopaev (1964) different effective masses in the valence and conduction bands are considered and in the model due to Mattis and Langer (1970) the exact s.c. and b.c.c. densities of states are taken into account. It is shown that these modifications do not change the qualitative features of the phase diagrams. In each case a special attention is paid to the domain of the degenerate semiconductor, which has been of primary interest in many attempts to explain conjectured enhancement of superconductivity in systems undergoing dielectric transition.     

z切LiTaO3单晶的冲击相变研究

利用二级轻气炮加载下的冲击Hugoniot线(冲击波速度D-粒子速度u关系)和粒子速度剖面测量，结合基于密度泛函理论的平面波赝势计算研究了z切LiTaO₃单晶的高压相变.实验发现，D-u关系在u=0.95km/s附近出现明显拐折；实测波剖面中25.9 GPa和32.6 GPa时观测到弹-塑性双波结构，而终态压力为42.7 GPa和53.0 GPa时则为三波结构.上述结果都清楚地表明z切LiTaO₃单晶冲击相变的发生，相变起始压力约为37.9 GPa.同时，理论计算的菱形相(R3c对称群)压缩线与低压实验数据符合较好，而正交相(Pbnm对称群)压缩线则与扣除热压贡献的高压实验数据相符，由此推断z-切LiTaO₃的高压相为正交结构.从实验和理论上澄清了z切LiTaO₃的相变起始压力和高压相晶体结构的认识，研究工作亦对类似单晶材料的冲击相变研究有参考价值.     

Orbital-assisted metal-insulator transition in VO2

We found direct experimental evidence for an orbital switching in the V 3d states across the metal-insulator transition in VO2. We have used soft-x-ray absorption spectroscopy at the V L2,3 edges as a sensitive local probe and have determined quantitatively the orbital polarizations. These results strongly suggest that, in going from the metallic to the insulating state, the orbital occupation changes in a manner that charge fluctuations and effective bandwidths are reduced, that the system becomes more one dimensional and more susceptible to a Peierls-like transition, and that the required massive orbital switching can only be made if the system is close to a Mott insulating regime.