Theoretical study of ZnO phases using a screened hybrid density functional

We assess two newly developed exchange-correlation functionals on four bulk phases of zinc oxide (ZnO) and compare results with conventional local density and the Perdew-Burke-Ernzerhof realization of the generalized gradient approximation (GGA). The two functionals assessed are the Tao-Perdew-Staroverov-Scuseria, a nonempirical metageneralized gradient approximation (meta-GGA) functional and the Heyd-Scuseria-Ernzerhof (HSE), a screened exchange hybrid functional. We use Gaussian type orbitals with periodic boundary conditions. For lattice constants and bulk moduli the best agreement with experiment is found for the HSE functional. HSE also gives excellent band gaps and improves the position of the Zn 3d band significantly.