XVII-ICSMV

DFT+U STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ZnO-O (0001) POLAR SURFACE

Not scheduled

20m

Museo Caracol (Ensenada, México)

Oral Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Roberto Silva Gonzalez (CINVESTAV-QUERETARO)

Description

Density Functional Theory using the Hubbard correction (DFT+U), as well as the generalized gradient approximation (GGA) to the exchange-correlation part of the total energy, were implemented to investigate the structural and electronic properties of wurzite ZnO-O (0001) polar surface. To study the stability of the ZnO-O (0001) surface, we minimize the total energy as a function of different vacuum thicknesses for multiple constructed supercells. The Coulomb on-site interaction was considered to describe appropriately the stronger hybridization between Zn-3d states and O-2p states, the dispersion of Zn-4s states through the Fermi level, and the surface's conductivity type. The effective values of the U parameters were obtained in a self-consistent procedure, using linear response theory as it is implemented in Quantum ESPRESSO (QE) suite. Our obtained results are discussed and compared with available experimental and theoretical data.

This work was supported by

Consejo Nacional de Humanidades, Ciencias y Tecnologías (CONAHCYT)

Reference

P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017)