DFT+U study of small ZnO nanoclusters

Abstract

We present a DFT+U study of the structural and electronic properties for small ZniOi nanoclusters, where i = 2 to 9. The Hubbard model (DFT+U) provides an on-site Coulomb correction to remedy some of the drawbacks of conventional GGA functionals, such as the underestimation of band-gaps. The Hubbard corrections were applied to both Zn-3d and O-2p orbitals resulting in improved predictions of properties. DFT+U provides an inexpensive way to accurately reproduce the measured properties as compared to the more expensive hybrid functionals. This plays a huge role in the development of High-Throughput Quantum-Mechanics (HTQM).We present a DFT+U study of the structural and electronic properties for small ZniOi nanoclusters, where i = 2 to 9. The Hubbard model (DFT+U) provides an on-site Coulomb correction to remedy some of the drawbacks of conventional GGA functionals, such as the underestimation of band-gaps. The Hubbard corrections were applied to both Zn-3d and O-2p orbitals resulting in improved predictions of properties. DFT+U provides an inexpensive way to accurately reproduce the measured properties as compared to the more expensive hybrid functionals. This plays a huge role in the development of High-Throughput Quantum-Mechanics (HTQM).