The influence of hybrid functional on the simulation of defects in materials

• Grant number: 09/08550-4
• Support Opportunities: Regular Research Grants
• Start date: August 01, 2009
• End date: July 31, 2011
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Gustavo Martini Dalpian
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

The objective of this project is to study the influence of hybrid functional for the exchange correlation term in density functional theory. We will study different kinds of defects, including diluted magnetic semiconductors, nanostructures and other materials. This kind of functional often corrects the band gap problem in semiconductors, what will lead to a correction of the defect levels created in the gap. We expect to get more prices results for formation energies, defect population and also transition levels. (AU)