MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
Thermoelectric Properties of Ce3Te4 under High Pressure: First-Principles Calculation
Jin-Peng LiQian-Qian ZhaoChang LiuXiao-Chun WangYu-Jun Yang
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2017 Volume 58 Issue 11 Pages 1601-1605

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Abstract

Based on the first-principles calculation and Mahan-Sofo's theory, we calculated the electronic structure and the thermoelectric figure of merit of Ce3Te4 under different pressures. The peak of DOS for Ce3Te4 shows the form of Dirac delta function around Fermi level. When the pressure is 1.1 GPa, the height of DOS peak is higher than those under other pressures, and the full width at half maximum is the narrowest. The thermoelectric figure of merit of Ce3Te4 under 1.1 GPa, 1.3 GPa, and 2.5 GPa pressure is the highest, which is just below 14.0. This illustrates that the appropriate pressure could change the electronic structure of Ce3Te4, and improves the thermoelectric properties of Ce3Te4.

Fig. 5 (a) The relationship between the height of DOS peak and the pressure. (b) The relationship between the full width at half maximum of DOS peak and the pressure. Fullsize Image
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© 2017 The Japan Institute of Metals and Materials
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