Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory

The density functional theory based first-principles calculations and a recently proposed chemical bond method are used to investigate the elastic and compressibility properties of the rocksalt, wurtzite, and zinc-blende phases of ZnO. The calculated bulk moduli from these two means explain the discrepancy between the theoretical and experimental values of the bulk modulus of wurtzite ZnO as well as the scattered experimental data. The results suggest that further experimental efforts are needed in order to obtain the intrinsic bulk moduli of the three phases of ZnO.