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

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

doi:10.1063/1.4916991

Title: Physical properties and electronic structure of a new barium titanate suboxide Ba_1+δTi_13-δO₁₂ (δ = 0.11)

Journal Article · Wed Apr 01 00:00:00 EDT 2015 · APL Materials

DOI:https://doi.org/10.1063/1.4916991· OSTI ID:1184844

Rotundu, Costel R. ^[1]; Jiang, Shan ^[1];

^[2];

^[3]; Khan, Saeed ^[1];

^[3]; Kotliar, Gabriel ^[2]; Ni, Ni ^[1]

Univ. of California Los Angeles, Los Angeles, CA (United States)
Rutgers Univ., Piscataway, NJ (United States)
Univ. of Waterloo, Waterloo (Canada)

The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba_1+δTi_13-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.

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Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0011978; DMREF-1435918

OSTI ID:: 1184844

Journal Information:: APL Materials, Vol. 3, Issue 4; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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