S. Glawion

Mott-Hubbard gap closure and structural phase transition in the oxyhalides TiOBr and TiOCl under pressure

Pressure-dependent transmittance and reflectance spectra of TiOBr and TiOCl single crystals at room temperature suggest the closure of the Mott-Hubbard gap, i.e., the gap is filled with additional electronic states extending down to the far-infrared range. According to pressure-dependent x-ray powder diffraction data the gap closure coincides with a structural phase transition. The transition in TiOBr occurs at slightly lower pressure (

Are the renormalized band widths in TTF-TCNQ of structural or electronic origin? - An angular dependent NEXAFS study

p

Pressure-induced metallization and structural phase transition of the Mott-Hubbard insulator TiOBr

=14 GPa) compared to TiOCl (

Electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl: A multiorbital Mott insulator

p

Photoemission of a doped Mott insulator: spectral weight transfer and a qualitative Mott-Hubbard description.

=16 GPa) under hydrostatic conditions, which is discussed in terms of the chemical pressure effect. The results of pressure-dependent transmittance measurements on TiOBr at low temperatures reveal similar effects at 23 K, where the compound is in the spin-Peierls phase at ambient pressure.

Unoccupied electronic structure of TiOCl studied using x-ray absorption near-edge spectroscopy

We have performed angle-dependent near-edge x-ray absorption fine structure measurements in the Auger electron yield mode on the correlated quasi-one-dimensional organic conductor TTF-TCNQ in order to determine the orientation of the molecules in the topmost surface layer. We find that the tilt angles of the molecules with respect to the one-dimensional axis are essentially the same as in the bulk. Thus we can rule out surface relaxation as the origin of the renormalized band widths which were inferred from the analysis of photoemission data within the one-dimensional Hubbard model. Thereby recent theoretical results are corroborated which invoke long-range Coulomb repulsion as alternative explanation to understand the spectral dispersions of TTF-TCNQ quantitatively within an extended Hubbard model.

Two pressure-induced structural phase transitions in TiOCl

We investigated the pressure-dependent optical response of the low-dimensional Mott-Hubbard insulator TiOBr by transmittance and reflectance measurements in the infrared and visible frequency range. A suppression of the transmittance above a critical pressure and a concomitant increase of the reflectance are observed, suggesting a pressure-induced metallization of TiOBr. The metallic phase of TiOBr at high pressure is confirmed by the presence of additional excitations extending down to the far-infrared range. The pressure-induced metallization coincides with a structural phase transition, according to the results of x-ray powder diffraction experiments under pressure.

Cluster dynamical mean-field calculations for TiOCl

We have studied the electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl using photoemission spectroscopy and density-functional theory including local Coulomb repulsion. From calculated exchange integrals and the observed energy dispersions we argue that the degree of one dimensionality regarding both the magnetic and electronic properties is noticeably reduced compared to the isostructural compounds TiOCl and TiOBr. Also, our analysis provides conclusive justification to classify VOCl as a multiorbital Mott insulator. In contrast to the titanium-based compounds density-functional theory here gives a better description of the electronic structure. However, a quantitative account of the low-energy features and detailed line shapes calls for further investigations including dynamical and spatial correlations.

Heat conductivity of the spin-Peierls compounds TiOCl and TiOBr

The spectral weight evolution of the low-dimensional Mott insulator TiOCl upon alkali-metal dosing has been studied by photoelectron spectroscopy. We observe a spectral weight transfer between the lower Hubbard band and an additional peak upon electron doping, in line with quantitative expectations in the atomic limit for changing the number of singly and doubly occupied sites. This observation is an unconditional hallmark of correlated bands and has not been reported before. In contrast, the absence of a metallic quasiparticle peak can be traced back to a simple one-particle effect.

Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

We study the unoccupied electronic structure of the spin-1/2 quantum magnet TiOCl using x-ray absorption near-edge spectroscopy (XANES) at the Ti L and O K edges. We acquire data both in total electron and fluorescence yield modes (TEY and FY, respectively). While only the latter allows us to access the unconventional low-temperature spin-Peierls (SP) phase of TiOCl, the signal is found to suffer from significant self-absorption in this case. Nevertheless, we conclude from FY data that effects of the SP distortion on the electronic structure are absent in the incommensurate intermediate phase within experimental accuracy. The similarity of room-temperature FY and TEY data, the latter not being obscured by self-absorption, allows us to use TEY spectra for comparison with simulations. These are performed by means of cluster calculations in D(4h) and D(2h) symmetries using two different codes. We extract values of the crystal-field splitting and parameterize our results using the commonly seen notation of Slater, Racah and Butler. In all cases, good agreement with published values from other studies is found.