First-principles study of structural, mechanical, electronic and optical properties of 3R-and 2H-CuGaO2

We calculated the structural parameters, elastic, mechanical, electronic and optical properties of 3R- and 2H-CuGaO2 using the first-principles density-functional theory. The results show that the structural parameters of two phases are in good agreement with previous theoretical and experimental data. Two phases are mechanically stable, behave in ductile manner and have indirect band gap. The analyses of electronic structures and charge densities of two phases show mainly covalent nature in Cu-O bonds and coexistence of both ionic and covalent nature in Ga-O bonds. The optical properties are obtained and discussed, including the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, energy-loss spectrum and complex conductivity function, which provide useful information for the future applications of CuGaO2. (C) 2011 Elsevier B.V. All rights reserved.