First-principles study of the thermoelectric properties of SrRuO3

Naihua Miao; Bin Xu; Nicholas C. Bristowe; Daniel I. Bilc; Matthieu J. Verstraete; Philippe Ghosez

doi:10.1021/acs.jpcc.6b02514

First-principles study of the thermoelectric properties of SrRuO₃

Naihua Miao^*
, Bin Xu
, Nicholas C. Bristowe
, Daniel I. Bilc
, Matthieu J. Verstraete
, Philippe Ghosez

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

The Seebeck coefficient, thermoelectric power factor, electrical conductivity, and electronic thermal conductivity of the orthorhombic Pbnm phase of SrRuO₃ are studied comprehensively by combining first-principles density functional calculations and Boltzmann transport theory. The influence of exchange-correlation functional on the Seebeck coefficient is carefully investigated. We show that the best agreement with experimental data is achieved when SrRuO₃ is described as being at the limit of a half-metal. Furthermore, we analyze the role of individual symmetry-adapted atomic distortions on the Seebeck coefficient, highlighting a particularly strong sensitivity to R4⁺ oxygen rotational motions, which may shed light on how to manipulate the Seebeck coefficient. We confirm that the power factor of SrRuO₃ can only be slightly improved by carrier doping. Our results provide a complete understanding of the thermoelectric properties of SrRuO₃ and an interesting insight on the relationship between exchange-correlation functionals, atomic motions, and thermoelectric quantities.

Original language	English
Pages (from-to)	9112-9121
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	17
DOIs	https://doi.org/10.1021/acs.jpcc.6b02514
Publication status	Published - 5 May 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

Funding

This work was supported by ARC projects TheMoTherm and AIMED (Grant Nos. 10/15-03 and 15/19-09) and the F.R.S.-FNRS PDR project HiT4FiT. P. G. thanks the Francqui Foundation for a Research Professorship. N. C. B thanks the Royal Commission for the Exhibition of 1851 and Imperial College London for a Junior Research Fellowship and support from the Thomas Young Centre under grant TYC-101. D. I. B. thanks the Romanian National Authority for Scientific Research, CNCS-UEFISCDI (Grant No. PN-II-RU-TE-2011-3-0085). The CECI computing facilities funded by F. R. SFNRS (Grant No. 2.5020.1), the Tier-1 supercomputer of the Feideiration Wallonie-Bruxelles funded by the Waloon Region (Grant No. 1117545), and the PRACE projects TheoMoMu-LaM, TheDeNoMo, and ThermoSpin on ARCHER are greatly acknowledged for providing computational resources.

Funders	Funder number
AIMED	15/19-09, 10/15-03
CNCS-UEFISCDI	PN-II-RU-TE-2011-3-0085, 2.5020.1
F.R.S.-FNRS
Feideiration Wallonie-Bruxelles
Francqui Foundation
Waloon Region	1117545
Association pour la Recherche sur le Cancer
Seventh Framework Programme	283493
Royal Commission for the Exhibition of 1851
Partnership for Advanced Computing in Europe AISBL
Thomas Young Centre	TYC-101
Autoritatea Natională pentru Cercetare Stiintifică

Access to Document

10.1021/acs.jpcc.6b02514

Cite this

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title = "First-principles study of the thermoelectric properties of SrRuO3",

abstract = "The Seebeck coefficient, thermoelectric power factor, electrical conductivity, and electronic thermal conductivity of the orthorhombic Pbnm phase of SrRuO3 are studied comprehensively by combining first-principles density functional calculations and Boltzmann transport theory. The influence of exchange-correlation functional on the Seebeck coefficient is carefully investigated. We show that the best agreement with experimental data is achieved when SrRuO3 is described as being at the limit of a half-metal. Furthermore, we analyze the role of individual symmetry-adapted atomic distortions on the Seebeck coefficient, highlighting a particularly strong sensitivity to R4+ oxygen rotational motions, which may shed light on how to manipulate the Seebeck coefficient. We confirm that the power factor of SrRuO3 can only be slightly improved by carrier doping. Our results provide a complete understanding of the thermoelectric properties of SrRuO3 and an interesting insight on the relationship between exchange-correlation functionals, atomic motions, and thermoelectric quantities.",

author = "Naihua Miao and Bin Xu and Bristowe, \{Nicholas C.\} and Bilc, \{Daniel I.\} and Verstraete, \{Matthieu J.\} and Philippe Ghosez",

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doi = "10.1021/acs.jpcc.6b02514",

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AU - Miao, Naihua

AU - Xu, Bin

AU - Bristowe, Nicholas C.

AU - Bilc, Daniel I.

AU - Verstraete, Matthieu J.

AU - Ghosez, Philippe

PY - 2016/5/5

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AB - The Seebeck coefficient, thermoelectric power factor, electrical conductivity, and electronic thermal conductivity of the orthorhombic Pbnm phase of SrRuO3 are studied comprehensively by combining first-principles density functional calculations and Boltzmann transport theory. The influence of exchange-correlation functional on the Seebeck coefficient is carefully investigated. We show that the best agreement with experimental data is achieved when SrRuO3 is described as being at the limit of a half-metal. Furthermore, we analyze the role of individual symmetry-adapted atomic distortions on the Seebeck coefficient, highlighting a particularly strong sensitivity to R4+ oxygen rotational motions, which may shed light on how to manipulate the Seebeck coefficient. We confirm that the power factor of SrRuO3 can only be slightly improved by carrier doping. Our results provide a complete understanding of the thermoelectric properties of SrRuO3 and an interesting insight on the relationship between exchange-correlation functionals, atomic motions, and thermoelectric quantities.

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