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Electronic Structure and Transport Properties of La2Zr2O7 Pyrochlore from First Principles

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Abstract:

The first principle calculation as well as the Boltzmann transport calculation have been employed to study the high temperature electronic transport properties of pyrochlore La2Zr2O7. Combing constant scattering time approximation and experiment data, the electronic thermal conductivity and electron concentration are calculated as a function of temperature. The electronic thermal conductivity is 2.6×10-4 W/(m.s) at 1270K and 7.2×10-3 W/(m.s) at 1770K. The electron concentration increase rapidly with when the temperature is above 1600K.

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Periodical:

Solid State Phenomena (Volume 281)

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767-773

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https://doi.org/10.4028/www.scientific.net/SSP.281.767

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Online since:

August 2018

Authors:

Zheng Li, Wei Pan*

Keywords:

Electronic Structure, Electronic Transport Properties, First Principle Calculation, La2Zr2O7 Pyrochlore

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