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The structural stability, thermodynamic and optical properties of delafossite CuAlO_2 were investigated using the norm-conserving pseudopotential technique based on the fi rst-principle density-functional theory. The ground-state properties obtained by minimizing the total energy were in favorable agreement with previous works. By using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature Q_D, heat capacity C_V, thermal expansion coeffi cient a, and Grüneisen parameter g were successfully obtained in the temperature range from 0 to 1 000 K and pressure range from 0 to 80 GPa, respectively. The optical properties including dielectric function e(v), absorption coeffi cient a(v), refl ectivity coeffi cient R(v), and refractive index n(v) were also calculated and analyzed.
The structural stability, thermodynamic and optical properties of delafossite CuAlO 2 were investigated using the norm-conserving pseudopotential technique based on the fi rst-principle density-functional theory. The ground-state properties obtained by minimizing the total energy were in favorable agreement with previous works By using the quasi-harmonic Debye model, the thermodynamic properties include the Debye temperature Q_D, heat capacity C_V, thermal expansion coeffi cient a, and Grüneisen parameter g were successfully obtained in the temperature range from 0 to 1 000 K and pressure range from 0 to 80 GPa, respectively. The optical properties include dielectric function e (v), absorption coeffi cient a (v), refl ectivity coeffi cient R (v), and refractive index n (v) were also calculated and analyzed.