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Title: Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure

Abstract

A lot of physical properties of Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30 GPa to 35 GPa, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease with increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.

Authors:
; ; ;  [1];  [2]
  1. North China University of Water Resources and Electric Power, Zhengzhou 450011 (China)
  2. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
Publication Date:
OSTI Identifier:
22611506
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; CRYSTAL STRUCTURE; DENSITY; DENSITY OF STATES; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; LATTICE PARAMETERS; PRESSURE RANGE GIGA PA; SEEBECK EFFECT; THERMAL CONDUCTIVITY; THERMOELECTRIC PROPERTIES; TITANIUM OXIDES

Citation Formats

Xu, Bin, E-mail: hnsqxubin@163.com, Gao, Changzheng, Zhang, Jing, Wang, Yusheng, and Wang, Yuanxu. Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure. United States: N. p., 2016. Web. doi:10.1063/1.4953063.
Xu, Bin, E-mail: hnsqxubin@163.com, Gao, Changzheng, Zhang, Jing, Wang, Yusheng, & Wang, Yuanxu. Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure. United States. doi:10.1063/1.4953063.
Xu, Bin, E-mail: hnsqxubin@163.com, Gao, Changzheng, Zhang, Jing, Wang, Yusheng, and Wang, Yuanxu. Sun . "Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure". United States. doi:10.1063/1.4953063.
@article{osti_22611506,
title = {Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure},
author = {Xu, Bin, E-mail: hnsqxubin@163.com and Gao, Changzheng and Zhang, Jing and Wang, Yusheng and Wang, Yuanxu},
abstractNote = {A lot of physical properties of Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30 GPa to 35 GPa, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease with increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.},
doi = {10.1063/1.4953063},
journal = {AIP Advances},
issn = {2158-3226},
number = 5,
volume = 6,
place = {United States},
year = {2016},
month = {5}
}