ABSTRACT
The structural, elastic, mechanical and thermodynamic properties of α, β, and h-CuGaO2 were investigated based on first-principles calculations. The obtained lattice parameters were in good agreement with experimental data and theoretical results (the GGA + U (U = 6 eV) for β-CuGaO2 have been used). The elastic, polycrystalline modulus such as bulk modulus, shear modulus, and Young’s modulus, hardness and anisotropy properties were calculated. The results showed that α, β, and h-CuGaO2 were mechanically stable and behaved in a ductile manner. The elastic anisotropy was characterised through elastic anisotropic indexes, surface constructions and projections of elastic modulus. The Debye temperatures of α, β and h-CuGaO2 were 499, 336, and 506 K, respectively. These results indicated that h-CuGaO2 had the largest thermal conductivity and great potential for applications in solar cell materials.
Disclosure statement
No potential conflict of interest was reported by the authors.