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Title: Physical properties and electronic structure of a new barium titanate suboxide Ba 1+δTi 13-δO₁₂ (δ = 0.11)

Abstract

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.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [3];  [1]; ORCiD logo [3];  [2];  [1]
  1. Univ. of California Los Angeles, Los Angeles, CA (United States)
  2. Rutgers Univ., Piscataway, NJ (United States)
  3. Univ. of Waterloo, Waterloo (Canada)
Publication Date:
Research Org.:
Univ. of California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1184844
Grant/Contract Number:  
SC0011978; DMREF-1435918
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Rotundu, Costel R., Jiang, Shan, Deng, Xiaoyu, Qian, Yiting, Khan, Saeed, Hawthorn, David G., Kotliar, Gabriel, and Ni, Ni. Physical properties and electronic structure of a new barium titanate suboxide Ba1+δTi13-δO₁₂ (δ = 0.11). United States: N. p., 2015. Web. doi:10.1063/1.4916991.
Rotundu, Costel R., Jiang, Shan, Deng, Xiaoyu, Qian, Yiting, Khan, Saeed, Hawthorn, David G., Kotliar, Gabriel, & Ni, Ni. Physical properties and electronic structure of a new barium titanate suboxide Ba1+δTi13-δO₁₂ (δ = 0.11). United States. doi:10.1063/1.4916991.
Rotundu, Costel R., Jiang, Shan, Deng, Xiaoyu, Qian, Yiting, Khan, Saeed, Hawthorn, David G., Kotliar, Gabriel, and Ni, Ni. Wed . "Physical properties and electronic structure of a new barium titanate suboxide Ba1+δTi13-δO₁₂ (δ = 0.11)". United States. doi:10.1063/1.4916991. https://www.osti.gov/servlets/purl/1184844.
@article{osti_1184844,
title = {Physical properties and electronic structure of a new barium titanate suboxide Ba1+δTi13-δO₁₂ (δ = 0.11)},
author = {Rotundu, Costel R. and Jiang, Shan and Deng, Xiaoyu and Qian, Yiting and Khan, Saeed and Hawthorn, David G. and Kotliar, Gabriel and Ni, Ni},
abstractNote = {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.},
doi = {10.1063/1.4916991},
journal = {APL Materials},
number = 4,
volume = 3,
place = {United States},
year = {Wed Apr 01 00:00:00 EDT 2015},
month = {Wed Apr 01 00:00:00 EDT 2015}
}

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Cited by: 3 works
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Works referenced in this record:

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996