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Costel R. Rotundu, Shan Jiang, Xiaoyu Deng, Yiting Qian, Saeed Khan, David G. Hawthorn, Gabriel Kotliar and Ni Ni. Physical properties and electronic structure of a new barium titanate suboxide Ba1+dTi13-dO12 (d = 0. 11). APL Materials, 3, p. 041517, 2015.

Abstract: The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba1+dTi13-dO12 (d = 0.11), are reported. It is a paramagnetic poor metal with hole carriers dominating the transport. Fermi liquid behavior appears at low temperature. The oxidization state of Ti obtained by the XAS is consistent with the metallic Ti2+ state. Local density approximation band structure calculations reveal the material is near the Van Hove singularity. The pseudogap behavior in the Ti-d band and the strong hybridization between the Ti-d and O-p orbitals reflect the characteristics of the building blocks of the Ti13 semi-cluster and the TiO4 quasi-squares, respectively.

Keywords: barium suboxide, single crystal, crystal structure


Posted by Costel R Rotundu


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