c-Axis Dimer and Its Electronic Breakup: The Insulator-to-Metal Transition in Ti_{2}O_{3}

oleh: C. F. Chang, T. C. Koethe, Z. Hu, J. Weinen, S. Agrestini, L. Zhao, J. Gegner, H. Ott, G. Panaccione, Hua Wu, M. W. Haverkort, H. Roth, A. C. Komarek, F. Offi, G. Monaco, Y.-F. Liao, K.-D. Tsuei, H.-J. Lin, C. T. Chen, A. Tanaka, L. H. Tjeng

Format: Article
Diterbitkan: American Physical Society 2018-04-01

Deskripsi

We report on our investigation of the electronic structure of Ti_{2}O_{3} using (hard) x-ray photoelectron and soft x-ray absorption spectroscopy. From the distinct satellite structures in the spectra, we have been able to establish unambiguously that the Ti-Ti c-axis dimer in the corundum crystal structure is electronically present and forms an a_{1g}a_{1g} molecular singlet in the low-temperature insulating phase. Upon heating, we observe a considerable spectral weight transfer to lower energies with orbital reconstruction. The insulator-metal transition may be viewed as a transition from a solid of isolated Ti-Ti molecules into a solid of electronically partially broken dimers, where the Ti ions acquire additional hopping in the a-b plane via the e_{g}^{π} channel, the opening of which requires consideration of the multiplet structure of the on-site Coulomb interaction.