Physical properties and electronic structure of a new barium titanate suboxide Ba1+δTi13−δO12 (δ = 0.11)

Costel R. Rotundu; Shan Jiang; Xiaoyu Deng; Yiting Qian; Saeed Khan; David G. Hawthorn; Gabriel Kotliar; Ni Ni

doi:10.1063/1.4916991

APL Materials (Apr 2015)

Physical properties and electronic structure of a new barium titanate suboxide Ba1+δTi13−δO12 (δ = 0.11)

Costel R. Rotundu,
Shan Jiang,
Xiaoyu Deng,
Yiting Qian,
Saeed Khan,
David G. Hawthorn,
Gabriel Kotliar,
Ni Ni

Affiliations

Costel R. Rotundu: Department of Physics and Astronomy, University of California Los Angeles, Los Angeles, California 90095, USA
Shan Jiang: Department of Physics and Astronomy, University of California Los Angeles, Los Angeles, California 90095, USA
Xiaoyu Deng: Department of Physics, Rutgers University, Piscataway, New Jersey 08854, USA
Yiting Qian: Department of Physics and Astronomy, University of Waterloo, Waterloo N2L 3G1, Canada
Saeed Khan: UCLA Molecular Instrumentation Center, University of California Los Angeles, Los Angeles, California 90095, USA
David G. Hawthorn: Department of Physics and Astronomy, University of Waterloo, Waterloo N2L 3G1, Canada
Gabriel Kotliar: Department of Physics, Rutgers University, Piscataway, New Jersey 08854, USA
Ni Ni: Department of Physics and Astronomy, University of California Los Angeles, Los Angeles, California 90095, USA

DOI: https://doi.org/10.1063/1.4916991
Journal volume & issue: Vol. 3, no. 4
pp. 041517 – 041517-8

Abstract

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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.

Published in APL Materials

ISSN: 2166-532X (Online)
Publisher: AIP Publishing LLC
Country of publisher: United States
LCC subjects: Technology: Chemical technology: Biotechnology; Science: Physics
Website: http://aplmaterials.aip.org

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