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

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

2008-06-14

arxiv.org/abs/0806.2396v1

Physics

Condensed Matter

Strongly Correlated Electrons

11 pages, 12 figures; to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.78.035106

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 ($p$=14 GPa) compared to TiOCl ($p$=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.

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