Effect of hydrostatic pressure on mechanical and optoelectronic properties of ACuO 3 (A = Ca, Sr)

Abstract We investigate the hydrostatic pressure dependences of elastic, electronic, and optical properties of the newly hypothesized perovskite compound ACuO 3 (A = Ca, Sr) using the first-principles method. The structural and mechanical stabilities have been established theoretically under pressure up to 100 GPa. The ductile nature of these transition metal oxides has been confirmed by the calculation of elastic constants. The relatively low-value Young’s modulus possesses high thermal shock resistance and proclaims the materials to be a promising thermal barrier coating material. The partial density of states shows the dominant behavior of Cu-3 d and O-2 p orbitals at the Fermi level and it implies the subsequent good electrical conductivity. The significant response of the optical properties such as reflectivity, dielectric constant, optical absorption, and loss function with the change in pressure have been noted. The origin of these optical responses is discussed with implications, which can be supportive for future investigations of ACuO 3 (A = Ca, Sr).