Metal-insulator transition in Au atomic chains on Si with two proximal bands

One-dimensional atomic chains on Au/Si(557) feature two proximal 1D bands near the Fermi level, which were controversially attributed as a spinon-holon pair of a Luttinger liquid. Angle-resolved photoemission shows that only one band is metallic with the neighboring one gapped at room temperature. Furthermore, even the metallic branch is found to undergo a metal-insulator transition upon cooling, which follows a mean-field-type behavior. Scanning tunneling microscopy observes two apparently unequivocal chains on the surface, one of which exhibits periodicity doubling accompanying the metal-insulator transition. The surface 1D structure is thus concluded to be insulating at low temperature with a Peierls-type instability.     

Observation of disorder-induced 2D mott-hubbard states of the alkali-earth metal (Mg,Ba)-adsorbed Si(111) surface

We report evidence of a disorder-driven Mott-Hubbard-type localization on the alkali-earth metal (AEM) (Mg,Ba)-adsorbed Si(111)-(7x7) surface. The clean metallic Si(111) surface is found to undergo a two-dimensional (2D) metal-insulator transition as randomly distributed AEM adsorbates cause disorder on the surface. A well-defined electron-energy-loss peak unique to the insulating phase is attributed to an interband excitation between the split Hubbard bands originated from a metallic surface band at Fermi energy. A quantitative analysis of the loss peak reveals that the AEM-induced insulating surfaces are of a Mott-Hubbard type driven essentially by disorder.     

Coexistence of two different Peierls distortions within an atomic scale wire: Si(553)-Au

The ground state property of a Au-induced atomic wire array on a stepped Si(553) surface with interesting 1D metallic bands was investigated. Electron diffraction and scanning tunneling microscopy reveal an intriguing coexistence of triple- and double-period lattice distortions at low temperature. Angle-resolved photoemission observes both the nearly 1/3- and 1/2-filled bands to gradually open energy gaps upon cooling. We explain these unusual findings as due to the occurrence of Peierls distortions of triple and double periods on the two different atomic-scale chain elements, respectively, within a single unit wire. The two Peierls distortions are suggested to have different transition temperatures and little lateral correlation between each other.     

Mechanism of conduction in TTF and TMTSF organic conductors from a study of their vibrational spectra

The charge transfer complexes of organic donors TTF and TMTSF have been prepared and studied with infrared spectroscopy. The nature of transition has been studied by analyzing features of absorption. TTF-TCNQ was found to be a Peierls semiconductor and not metallic. This shows that the mean field transition temperature is operative in TTF-TCNQ. TMTSF-TCNQ and TMTSF-DDQ showed lesser band gap than that of TTF-TCNQ. TTF-DDQ and TTF-I₂ also showed very small band gap and were more conducting than TTF-TCNQ. The band gaps could be assigned to either the Peierls gap or the pinning gap of charge density waves.     

Optical investigations of the metal-insulator transition in a low-dimensional organic conductor (EDT-TTF)4[Hg3I8]

The polarized reflectance spectra of single crystals of the low-dimensional organic conductor (EDT-TTF)₄[Hg₃I₈] undergoing a metal-insulator phase transition at a temperature T < 35 K have been presented. The spectral region of the study is 700–6000 cm^?1 (0.087–0.74 eV), and the temperature range is 300–9 K. It has been shown that the reflectance spectra are determined by a system of quasi-free electrons of the upper half-occupied molecular π-orbitals, which form a half-filled metallic band in the crystals. A high anisotropy of the spectra and their temperature dependences have been found. For two polarizations, the quantitative analysis of the spectra at 100 and 25 K has been performed in the framework of the phenomenological Drude model, the effective mass and the width of the initial metallic π-electron band have been deter-mined, and it has been found that the conducting system in the crystals has a quasi-one-dimensional character. As temperature decreases, the spectra demonstrate substantial changes indicating the formation of the energy gap (or pseudogap) in the spectrum of electronic states in the range of ～1500–2500 cm^?1. In the low-frequency region (700–1600 cm^?1), a vibrational structure has been observed, and the most intense feature of the structure (ω = 1340 cm^?1) is caused by the interaction of electrons with intramolecular vibrations of the C=C bonds of the EDT-TTF molecule. For temperatures of 15 and 9 K, the analysis of the spectra has been performed in the framework of the theoretical “phase phonon” model taking into account the interaction of electrons with the intramolecular vibrations. It has been concluded that the metal-insulator transition observed in the reflectance spectra of the crystals is similar to the Peierls dielectric transition that occurs in a system of electrons coupled with the intramolecular vibrations of the molecules forming the crystal.     

Evolution of the d∥ band across the metal-insulator transition in VO2

We studied the evolution of the electronic structure of VO₂ across the metal-insulator transition. The electronic structure was calculated using the standard TB-LMTO-ASA method. The calculated DOS was compared to previous photoemission and X-ray absorption spectra. The electronic structure is discussed in terms of the usual molecular-orbital scheme. In the metallic phase, the d_∥ band appears at the bottom of the V 3d bands and crosses the Fermi level. In the insulating phase, the d_∥ band is split around 2 eV opening a pseudo band gap at the Fermi level. The largest effect of the splitting appears in the unoccupied part of the d_∥ band. The calculated value of the splitting accounts for 77% of the experimental value, 2.6 eV. The results suggest that electron-lattice interaction seems to be the dominant factor in the splitting of the d_∥ band.     

Separation of orbital contributions to the optical conductivity of BaVS(3)

The correlation-driven metal-insulator transition (MIT) of BaVS(3) was studied by polarized infrared spectroscopy. In the metallic state two types of electrons coexist at the Fermi energy: the quasi-1D metallic transport of A(1g) electrons is superimposed on the isotropic hopping conduction of localized E(g) electrons. The "bad-metal" character and the weak anisotropy are the consequences of the large effective mass m(eff) approximately 7 m(e) and scattering rate Gamma > or = 160 meV of the quasiparticles in the A(1g) band. There is a pseudogap above T(MI) = 69 K, and in the insulating phase the gap follows the BCS-like temperature dependence of the structural order parameter with Delta(ch) approximately 42 meV in the ground state. The MIT is described in terms of a weakly coupled two-band model.     

Probing the metal-insulator phase transition in the (DMEDO-EBDT)2PF6 single crystal by optical measurements

The temperature and polarization dependence of the optical reflectivity spectra of a quasi-one-dimensional 1/4-filled band system, (DMEDO-EBDT)(2)PF(6), have been investigated. We observed clear anisotropy in the electronic structures corresponding to the anisotropic transport properties. The appearance of a charge gap (E(g)?>?0.1?eV) and transfer of the spectral weight accompanied by the metal-insulator phase transition were clearly observed. In addition, a split of the intramolecular vibrational modes was observed, which strongly suggested the existence of charge disproportionation in the low temperature phase. We also observed a photoinduced reflectivity change, which implied the occurrence of a photoinduced phase transition from the low temperature insulating phase to the high temperature metallic phase.     

Intramolecular phase phonon absorptions as probes of the donor and acceptor chain contributions to the phase transitions of TTF-TCNQ

Below the metal-insulator transition the infrared absorption spectra (4000-200 cm^-1) of TTF-TCNQ powders display antiresonance dips above the electronic gap and two phase phonon absorptions at 317 and 253 cm^-1 attributable to the interaction of electrons with intramolecular modes of TTF and TCNQ. The temperature dependence of the two absorptions shows that the 54 K metal-insulator transition is driven by the Peierls distortion on the TCNQ sublattice whereas the distortion on the TTF chains increases markedly around the 49 K phase transition.     

Charge-density-wave partial gap opening in quasi-2D KMo6O17 purple bronze studied by angle resolved photoemission spectroscopy

Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo₆O₁₇ purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T ∼40 K well below the Peierls transition temperature for this material, with CDW transition temperature T_CDW ∼120 K. We have focused on photoemission spectra along ΓM high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative k_F point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, E_F, consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K_0.3MoO₃ blue bronze.     

Phonon softening in metallic nanotubes by a Peierls-like mechanism

The radial dependency of the vibrational frequencies of single-wall carbon nanotubes in the G band (1500-1600 cm(-1)) is studied by density functional theory. In metallic nanotubes, a mode with A1 symmetry is found to be significantly softer than the corresponding mode in insulating tubes or graphite. The mechanism that leads to the mode softening is explored. It is reminiscent of the driving force inducing Peierls distortions. At ambient temperature, the energy gained by opening the gap is, however, not sufficient for a static lattice distortion. Instead the corresponding vibrational frequency is lowered.     

Continuum of many-particle states near the metal-insulator transition in the Hubbard model

The strong coupling diagram technique is used for investigating states near the metal-insulator transition in the half-filled two-dimensional repulsive Hubbard model. The nonlocal third-order term is included in the irreducible part along with local terms of lower orders. Derived equations for the electron Green’s function are solved by iteration for moderate Hubbard repulsions and temperatures. Starting iteration from Green’s functions of the Hubbard-I approximation with various distances of poles from the real frequency axis continua of different metallic and insulating solutions are obtained. The insulating solutions vary in the width of the Mott gap, while the metallic solutions differ in the shape of the spectral function in the vicinity of the Fermi level. Besides, different scenarios of the metal-insulator transition – with a sudden onset of a band of mobile states near the Fermi level and with gradual closure of the Mott gap – are observed with a change in temperature. In spite of these dissimilarities, all solutions have a common curve separating metallic and insulating states in the phase diagram. Near this curve metallic and insulating solutions coexist. For moderate Hubbard repulsions metallic solutions are not Fermi liquids.     

Dynamical singlets and correlation-assisted Peierls transition in VO2

A theory of the metal-insulator transition in vanadium dioxide from the high- temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamical mean-field theory, in conjunction with the density functional scheme. The interplay of strong electronic Coulomb interactions and structural distortions, in particular, the dimerization of vanadium atoms in the low-temperature phase, plays a crucial role. We find that VO2 is not a conventional Mott insulator, but that the formation of dynamical V-V singlet pairs due to strong Coulomb correlations is necessary to trigger the opening of a Peierls gap.     

Metal-insulator transition in double cobaltites RBaCo2O5.5 (R = Eu, Gd): Specific features of their optical properties

The temperature dependence of the optical properties of GdBaCo₂O_5.5 in the region of the metal-insulator transition was studied in the spectral range λ = 4.0–0.258 μm (E = 0.3–4.8 eV) by the spectroscopic ellipsometry method. The electronic structure of the crystal at T = 300 K was calculated by the linearized muffin-tin orbital method in the local-density approximation with inclusion of on-site Coulomb interaction (LDA + U). The general features of the behavior of the optical properties of GdBaCo₂O_5.5 and EuBaCo₂O_5.5 are discussed. It is shown that the optical response on the metal side of the metal-insulator transition is determined by the redistribution of the optical-conductivity spectral weight in going from high to low energies and is significantly incoherent in character. The optical band gap width of the GdBaCo₂O_5.5 is experimentally determined to be E _g = 0.26 eV, which is close to a theoretical estimate. The type of interband transitions is determined from analyzing the temperature dependence of the optical functions for absorption bands.     

Band structure of the quasi two-dimensional purple molybdenum bronze

The molybdenum purple bronze KMo₆O₁₇ is quasi two-dimensional (2D) metallic oxide that shows a Peierls transition towards a metallic charge density wave state. Since this specific transition is directly related to the electron properties of the normal state, we have investigated the electronic structure of this bronze at room temperature. The shape of the Mo_K1s absorption edge reveals the presence of distorted MoO₆ octahedra in the crystallographic structure. Photoemission experiments evidence a large conduction band, with a bandwidth of 800 meV and confirm the metallic character of this bronze. A wide depleted zone separates the conduction band from the valence band that exhibits a fourfold structure, directly connected to the octahedral symmetry of the Mo sites. The band structure is determined by ARUPS in two main directions of the (0 0 1) Brillouin zone. It exhibits some unpredicted features but corroborates the earlier theoretical band structure and Fermi surface. It confirms the hidden one-dimensionality of KMo₆O₁₇ that has been proposed to explain the origin of the Peierls transition in this 2D compound.     

Peierls mechanism of the metal-insulator transition in ferromagnetic hollandite K2Cr8O16

Synchrotron x-ray diffraction experiment shows that the metal-insulator transition occurring in a ferromagnetic state of a hollandite K(2)Cr(8)O(16) is accompanied by a structural distortion from the tetragonal I4/m to monoclinic P112(1)/a phase with a √2×√2×1 supercell. Detailed electronic structure calculations demonstrate that the metal-insulator transition is caused by a Peierls instability in the quasi-one-dimensional column structure made of four coupled Cr-O chains running in the c direction, leading to the formation of tetramers of Cr ions below the transition temperature. This provides a rare example of the Peierls transition of fully spin-polarized electron systems.     

First-order transition between a small gap semiconductor and a ferromagnetic metal in the isoelectronic alloy FeSi1-xGex

The contrasting ground states of isoelectronic, isostructural FeSi and FeGe are explained within an extended local density approximation scheme (LDA+U) by an appropriate choice of the Coulomb repulsion U on the Fe sites. A minimal two-band model with interband interactions leads to a phase diagram for the alloys FeSi1-xGex. A mean field approximation gives a first-order transition between a small gap semiconductor and a ferromagnetic metal as a function of magnetic field, temperature, and concentration x. Unusually the transition from metal to insulator is driven by broadening, not narrowing, the bands and it is the metallic state that shows magnetic order.     

Metal-insulator transition in the In/Si(1 1 1) surface

The metal-insulator transition observed in the In/Si(1 1 1)-4 × 1 reconstruction is studied by means of ab initio calculations of a simplified model of the surface. Different surface bands are identified and classified according to their origin and their response to several structural distortions. We support the, recently proposed [C. González, J. Ortega, F. Flores, New J. Phys. 7 (2005) 100], combination of a shear and a Peierls distortions as the origin of the metal-insulator transition. Our results also seem to favor an electronic driving force for the transition.     

Origin of the Verwey transition in magnetite

Comprehensive x-ray powder diffraction studies were carried out in magnetite in the 80-150 K and 0-12 GPa ranges with a membrane-driven diamond anvil cell and helium as a pressure medium. Careful data analyses have shown that a reversible, cubic to a distorted-cubic, structural transition takes place with increasing pressure, within the (P,T) regime below the Verwey temperature TV(P). The experimental documentation that TV(P)=Tdist(P) implies that the pressure-temperature-driven metal-insulator Verwey transition is caused by a gap opening in the electronic band structure due to the crystal-structural transformation to a lower-symmetry phase. The distorted-cubic insulating phase comprises a relatively small pressure-temperature range of the stability field of the cubic metallic phase that extends to 25 GPa.     

金属螺旋型碳纳米管的Peierls相变研究

根据描述电子声子相互作用的Fr?hlich哈密顿量,推导出了金属螺旋型碳纳米管(n₁,n₂)的Peierls相变温度的一般表达式,并利用该式计算了(6,3)的Peierls相变温度.结果表明金属螺旋型碳纳米管在远离室温下都不会发生Peierls相变,仍然保持其金属性 关键词： 螺旋型碳纳米管 电子声子相互作用 Peierls相变