Abstract
The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba1+δTi13−δO12 (δ = 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.
Highlights
The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba1+δTi13−δO12 (δ = 0.11), are reported
Titanium suboxides with reduced Ti oxidization states are one of the most studied suboxides, which spread from paramagnetic metal TiO to antiferromagnetic semiconductor Ti2O3.3,4 The large number of both titanium and oxygen vacancies at these binary suboxides, which is about 16% of the lattice sites in TiO, made it relatively difficult to control the exact stoichiometry.[3]
We report here the discovery of a new ternary member of barium titanate suboxide, Ba1+δTi13−δO12 (δ = 0.11)
Summary
(Received 30 December 2014; accepted 26 March 2015; published online 13 April 2015) The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba1+δTi13−δO12 (δ = 0.11), are reported. Local density approximation band structure calculations reveal the material is near the Van Hove singularity.
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