Self-interaction corrected DFT calculations of band gaps, defect states in oxides and magnetic properties of iron nanoclusters-University of Science and Technology of China

Self-interaction corrected DFT calculations of band gaps, defect states in oxides and magnetic properties of iron nanoclusters

Date：2016-05-23

Speaker:	Dr. Elvar Jónsson Department of Physics, Aalto University, Finland
Time:	2016-05-25　10:00
Place:	ROOM 9004, Hefei National Laboratory Building
Detail:	Abstract: 　　While Kohn-Sham density functional theory (KS-DFT) has been extremely successful and is now widely used in the studies of molecules and condensed matter it has several shortcomings. This is mainly due to the self-interaction error (SIE) inherent in practical implementations of the method. This, for example, makes the description of energy levels in semi-conductors, localized defect states and magnetic states of small metallic clusters problematic. The Perdew-Zunger self-interaction correction (PZ-SIC) method is a way to correct for the spurious SIE, and as a result is successful in describing a wide variety of systems where commonly used GGA as well as hybrid functionals fail. Calculations using a variational, self-consistent implementation of PZ-SIC based on complex optimal orbitals is shown to give accurate results for band-gaps for a wide range of materials, as well as localized defect states associated with substitutional defects in semi-conductors. Also, magnetic states in small iron clusters in the size range of 10 to 55 atoms is found to be in close agreement with experiments, except for anomalous results on Fe13 cation. Biosketch：　　Dr. Elvar Jónsson received his B.S degree in Chemistry from the University of Iceland in 2008, and a Ph.D. in Physics at the Technical University of Denmark in 2014. He is currently a post-doctoral researcher at the Department of Physics at Aalto University, Finland.
Organizer:	Hefei National Laboratory for Physical Sciences at the Microscale