First-Principles Study of the Thermoelectric Properties of SrRuO3

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• 作者：Naihua Miao ; Bin Xu ; Nicholas C. Bristowe ; Daniel I. Bilc ; Matthieu J. Verstraete ; Philippe Ghosez
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：May 5, 2016
• 年：2016
• 卷：120
• 期：17
• 页码：9112-9121
• 全文大小：862K
• 年卷期：0
• ISSN：1932-7455

文摘

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.