Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals

To provide a more comprehensive understanding of zinc oxide (ZnO), the structural, optical, dielectric and thermodynamic properties of wurtzite (B4), zincblende (B3) and rocksalt (B1) phases are studied based on density functional theory with various revised functionals. It is found that the equilibrium volume, bulk modulus, phase transition point and covalent degree of B3-ZnO are close to those of B4-ZnO. Similar behaviors can be observed from optical properties, dielectric constants and Born effective charges. Moreover, thermodynamic parameters including isothermal bulk modulus, thermal expansion coefficients, Grüneisen parameter, and heat capacity with temperature of B3-ZnO are also in accordance with B4-ZnO. In contrast, B1-ZnO obviously undergoes dissimilar physical properties. Thus, it can be concluded that B3 phase may be the substitute of B4 phase in case of growing on the closely cubic lattice-matched substrates.