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

Abstract

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 (p=14GPa) compared to TiOCl (p=16GPa) 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. © 2008 The American Physical Society.