Dataset exploring the use of quasi-harmonic approximation to understand the thermal properties of Bi2Se3

This data set contains input and output files for DFT calculations on Bi₂Se₃ for a number of different fixed unit cells with calculations performed using VASP and Phonopy. At each fixed volume, optimisations and phonon calculations have been performed. These have been used to understand the thermal properties of the material using the quasi-harmonic approximation.本数据集包含针对硒化铋（Bi₂Se₃）开展的密度泛函理论（DFT）计算的输入与输出文件，共涉及多种不同固定晶胞的计算任务，所有计算均采用VASP与Phonopy软件完成。针对每个固定体积，均已完成结构优化与声子计算；上述计算结果被用于通过准谐近似（quasi-harmonic approximation）分析该材料的热学性质。