Tantalum vacancy effects on electrical conductivity of La 3Ta0.5Ga5.5O14 and Ba-based P321 crystals

Chan Yeup Chung; Ritsuko Yaokawa; Hiroshi Mizuseki; Yoshiyuki Kawazoe

doi:10.4028/www.scientific.net/KEM.508.325

Tantalum vacancy effects on electrical conductivity of La ₃Ta_0.5Ga_5.5O₁₄ and Ba-based P321 crystals

Chan Yeup Chung, Ritsuko Yaokawa, Hiroshi Mizuseki, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Citation (Scopus)

Abstract

Single crystalline langatate (La₃Ta_0.5Ga _5.5O₁₄, LTG) has been widely used in piezoelectric sensors for high temperature applications because of its structural stability at high temperature. However, in the recent experiment, an increase of electrical conductivity has been also observed at the intermediate temperature region ranges from 300 to 700°C. Also, in theoretical calculations, penta-valent Ta vacancy can be easily generated and influence resistivity degradation of the crystal. In this study, to elucidate the Ta vacancy effects on electrical conductivity of LTG and recently proposed Ba-based P321 crystal such as BTGS and BTAS, electrical conductivity of those materials were calculated and compared by utilizing Boltzmann transport theory. The calculated GW band gaps of perfect BTGS and BTAS (5.94 eV and 6.69 eV, respectivily) were much larger than that of LTG (5.36 eV). Also, at intermediate temperature (1000K), the calculated electrical conductivity of LTG with V‴ _Ta (in Kröger-Vink notation [13]) was around twelve times higher than the conductivity of BTGS and BTAS with Ta vacancy.

Original language	English
Title of host publication	Materials Integration
Publisher	Trans Tech Publications Ltd
Pages	325-330
Number of pages	6
ISBN (Print)	9783037853764
DOIs	https://doi.org/10.4028/www.scientific.net/KEM.508.325
Publication status	Published - 2012
Event	Int. Symposium of GCOE: Materials Integration, in Conjunction with the 2nd Int. Symposium on Advanced Synthesis and Processing Technology for Materials, ASPT 2011 and the 8th Materials Science School for Young Scientists, KINKEN-WAKATE 2011 - Sendai, Japan Duration: 2011 Dec 1 → 2011 Dec 2

Publication series

Name	Key Engineering Materials
Volume	508
ISSN (Print)	1013-9826
ISSN (Electronic)	1662-9795

Conference

Conference	Int. Symposium of GCOE: Materials Integration, in Conjunction with the 2nd Int. Symposium on Advanced Synthesis and Processing Technology for Materials, ASPT 2011 and the 8th Materials Science School for Young Scientists, KINKEN-WAKATE 2011
Country/Territory	Japan
City	Sendai
Period	11/12/1 → 11/12/2

Keywords

Boltzmann transport calculation
Density functional theory
First principles calculation
GW calculation
Langatate
Ta vacancy

Access to Document

10.4028/www.scientific.net/KEM.508.325

Cite this

@inproceedings{8cfe44b78d71406f839cc4da732a76a4,

title = "Tantalum vacancy effects on electrical conductivity of La 3Ta0.5Ga5.5O14 and Ba-based P321 crystals",

abstract = "Single crystalline langatate (La3Ta0.5Ga 5.5O14, LTG) has been widely used in piezoelectric sensors for high temperature applications because of its structural stability at high temperature. However, in the recent experiment, an increase of electrical conductivity has been also observed at the intermediate temperature region ranges from 300 to 700°C. Also, in theoretical calculations, penta-valent Ta vacancy can be easily generated and influence resistivity degradation of the crystal. In this study, to elucidate the Ta vacancy effects on electrical conductivity of LTG and recently proposed Ba-based P321 crystal such as BTGS and BTAS, electrical conductivity of those materials were calculated and compared by utilizing Boltzmann transport theory. The calculated GW band gaps of perfect BTGS and BTAS (5.94 eV and 6.69 eV, respectivily) were much larger than that of LTG (5.36 eV). Also, at intermediate temperature (1000K), the calculated electrical conductivity of LTG with V‴ Ta (in Kr{\"o}ger-Vink notation [13]) was around twelve times higher than the conductivity of BTGS and BTAS with Ta vacancy.",

keywords = "Boltzmann transport calculation, Density functional theory, First principles calculation, GW calculation, Langatate, Ta vacancy",

author = "Chung, {Chan Yeup} and Ritsuko Yaokawa and Hiroshi Mizuseki and Yoshiyuki Kawazoe",

year = "2012",

doi = "10.4028/www.scientific.net/KEM.508.325",

language = "English",

isbn = "9783037853764",

series = "Key Engineering Materials",

publisher = "Trans Tech Publications Ltd",

pages = "325--330",

booktitle = "Materials Integration",

note = "Int. Symposium of GCOE: Materials Integration, in Conjunction with the 2nd Int. Symposium on Advanced Synthesis and Processing Technology for Materials, ASPT 2011 and the 8th Materials Science School for Young Scientists, KINKEN-WAKATE 2011 ; Conference date: 01-12-2011 Through 02-12-2011",

}

Chung, CY, Yaokawa, R, Mizuseki, H & Kawazoe, Y 2012, Tantalum vacancy effects on electrical conductivity of La ₃Ta_0.5Ga_5.5O₁₄ and Ba-based P321 crystals. in Materials Integration. Key Engineering Materials, vol. 508, Trans Tech Publications Ltd, pp. 325-330, Int. Symposium of GCOE: Materials Integration, in Conjunction with the 2nd Int. Symposium on Advanced Synthesis and Processing Technology for Materials, ASPT 2011 and the 8th Materials Science School for Young Scientists, KINKEN-WAKATE 2011, Sendai, Japan, 11/12/1. https://doi.org/10.4028/www.scientific.net/KEM.508.325

Tantalum vacancy effects on electrical conductivity of La ₃Ta_0.5Ga_5.5O₁₄ and Ba-based P321 crystals. / Chung, Chan Yeup; Yaokawa, Ritsuko; Mizuseki, Hiroshi et al.
Materials Integration. Trans Tech Publications Ltd, 2012. p. 325-330 (Key Engineering Materials; Vol. 508).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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T1 - Tantalum vacancy effects on electrical conductivity of La 3Ta0.5Ga5.5O14 and Ba-based P321 crystals

AU - Chung, Chan Yeup

AU - Yaokawa, Ritsuko

AU - Mizuseki, Hiroshi

AU - Kawazoe, Yoshiyuki

PY - 2012

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N2 - Single crystalline langatate (La3Ta0.5Ga 5.5O14, LTG) has been widely used in piezoelectric sensors for high temperature applications because of its structural stability at high temperature. However, in the recent experiment, an increase of electrical conductivity has been also observed at the intermediate temperature region ranges from 300 to 700°C. Also, in theoretical calculations, penta-valent Ta vacancy can be easily generated and influence resistivity degradation of the crystal. In this study, to elucidate the Ta vacancy effects on electrical conductivity of LTG and recently proposed Ba-based P321 crystal such as BTGS and BTAS, electrical conductivity of those materials were calculated and compared by utilizing Boltzmann transport theory. The calculated GW band gaps of perfect BTGS and BTAS (5.94 eV and 6.69 eV, respectivily) were much larger than that of LTG (5.36 eV). Also, at intermediate temperature (1000K), the calculated electrical conductivity of LTG with V‴ Ta (in Kröger-Vink notation [13]) was around twelve times higher than the conductivity of BTGS and BTAS with Ta vacancy.

AB - Single crystalline langatate (La3Ta0.5Ga 5.5O14, LTG) has been widely used in piezoelectric sensors for high temperature applications because of its structural stability at high temperature. However, in the recent experiment, an increase of electrical conductivity has been also observed at the intermediate temperature region ranges from 300 to 700°C. Also, in theoretical calculations, penta-valent Ta vacancy can be easily generated and influence resistivity degradation of the crystal. In this study, to elucidate the Ta vacancy effects on electrical conductivity of LTG and recently proposed Ba-based P321 crystal such as BTGS and BTAS, electrical conductivity of those materials were calculated and compared by utilizing Boltzmann transport theory. The calculated GW band gaps of perfect BTGS and BTAS (5.94 eV and 6.69 eV, respectivily) were much larger than that of LTG (5.36 eV). Also, at intermediate temperature (1000K), the calculated electrical conductivity of LTG with V‴ Ta (in Kröger-Vink notation [13]) was around twelve times higher than the conductivity of BTGS and BTAS with Ta vacancy.

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KW - Density functional theory

KW - First principles calculation

KW - GW calculation

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