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Title: Physical properties and electronic structure of a new barium titanate suboxide Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (δ = 0.11)

Abstract

The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (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 Ti{sup 2+} 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 Ti{sub 13} semi-cluster and the TiO{sub 4} quasi-squares, respectively.

Authors:
; ;  [1];  [2]; ;  [3]; ;  [4];  [5]
  1. Department of Physics and Astronomy, University of California Los Angeles, Los Angeles, California 90095 (United States)
  2. (United States)
  3. Department of Physics, Rutgers University, Piscataway, New Jersey 08854 (United States)
  4. Department of Physics and Astronomy, University of Waterloo, Waterloo N2L 3G1 (Canada)
  5. UCLA Molecular Instrumentation Center, University of California Los Angeles, Los Angeles, California 90095 (United States)
Publication Date:
OSTI Identifier:
22415279
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL materials; Journal Volume: 3; Journal Issue: 4; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTROSCOPY; BARIUM OXIDES; ELECTRONIC STRUCTURE; ENERGY GAP; FERMI GAS; HOLES; PARAMAGNETISM; THERMODYNAMIC PROPERTIES; TITANATES; TITANIUM IONS; TITANIUM OXIDES; X-RAY SPECTRA; X-RAY SPECTROSCOPY

Citation Formats

Rotundu, Costel R., Jiang, Shan, Ni, Ni, CNSI, University of California Los Angeles, Los Angeles, California 90095, Deng, Xiaoyu, Kotliar, Gabriel, Qian, Yiting, Hawthorn, David G., and Khan, Saeed. Physical properties and electronic structure of a new barium titanate suboxide Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (δ = 0.11). United States: N. p., 2015. Web. doi:10.1063/1.4916991.
Rotundu, Costel R., Jiang, Shan, Ni, Ni, CNSI, University of California Los Angeles, Los Angeles, California 90095, Deng, Xiaoyu, Kotliar, Gabriel, Qian, Yiting, Hawthorn, David G., & Khan, Saeed. Physical properties and electronic structure of a new barium titanate suboxide Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (δ = 0.11). United States. doi:10.1063/1.4916991.
Rotundu, Costel R., Jiang, Shan, Ni, Ni, CNSI, University of California Los Angeles, Los Angeles, California 90095, Deng, Xiaoyu, Kotliar, Gabriel, Qian, Yiting, Hawthorn, David G., and Khan, Saeed. Wed . "Physical properties and electronic structure of a new barium titanate suboxide Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (δ = 0.11)". United States. doi:10.1063/1.4916991.
@article{osti_22415279,
title = {Physical properties and electronic structure of a new barium titanate suboxide Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (δ = 0.11)},
author = {Rotundu, Costel R. and Jiang, Shan and Ni, Ni and CNSI, University of California Los Angeles, Los Angeles, California 90095 and Deng, Xiaoyu and Kotliar, Gabriel and Qian, Yiting and Hawthorn, David G. and Khan, Saeed},
abstractNote = {The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba{sub 1+δ}Ti{sub 13−δ}O{sub 12} (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 Ti{sup 2+} 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 Ti{sub 13} semi-cluster and the TiO{sub 4} 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}
}