Transition alumina phases induced by heat treatment of boehmite: An X-ray diffraction and infrared spectroscopy study

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Our preliminary calculations were performed using the Crystal 06 programme with the Hartree–Fock method and DFT correlation energy corrections. The B3LYP DFT correction and 85–11G (*) for aluminium, 88–31G (*) for oxygen atom basis sets were chosen as they give together accurate results for the calculation of vibrational properties on α-Al2O3. It is centre zone calculation, i.e. the frequencies are calculated at the Γ point of the Brillouin zone and the infrared intensities are evaluated through the Wannier functions obtained by localizing the crystalline orbitals.