Ab initio calculation of the thermal conductivity of indium antimonide

作者：Miranda Alonso L^*; Xu Bin; Hellman Olle; Romero Aldo H; Verstraete Matthieu J

来源：Semiconductor Science and Technology, 2014, 29(12): 124002.

DOI：10.1088/0268-1242/29/12/124002

• thermal conductivity
• InSb
• ab initio
• Boltzmann equation
• anhamonicity

A theoretical study based on the density functional theory and the temperature-dependent effective potential method is performed to analyze the changes in the phonon band structure as a function of temperature for indium antimonide. In particular, we show changes in the thermal expansion coefficient and the thermal resistivity that agree rather well with experimental measurements. From the theoretical side, we show a weak dependence with respect to the chosen thermostat used to obtain the inter-atomic force constants, which strengthens our conclusions.

• 出版日期2014-12