Thermoelectric Properties of Ce₃Te₄ under High Pressure: First-Principles Calculation

抄録

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.