First-principles generalized gradient approximation (GGA) +U studies of electronic structure and optical properties in cubic ZrO2

Abstract

Abstract The electronic structures and optical properties of cubic ZrO 2 are investigated by means of generalized gradient approximation (GGA) + U approach. By including the Coulomb interaction of 4 d orbitals on Zr atom ( U d ), as well as of 2 p orbitals on O atom ( U p ), the experimental value of the band gap can be reproduced when U d =8.25 eV, and U p =4.6 eV. With these U values, the electronic structure and optical properties are calculated, in comparison to experiments and other theoretical results, e.g., by scissor operations. Our results are found to be in good agreement with available experimental data, and more accurate than those obtained by a scissor operation.