Lennard-Jones Centre for Computational Materials Science

Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

Körner, W and Urban, DF and Ramo, DM and Bristowe, PD and Elsässer, C (2014) Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals. Physical Review B - Condensed Matter and Materials Physics, 90. ISSN 1098-0121

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Abstract

© 2014 American Physical Society. We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide systems which focuses on the electronic defect states within the band gap. A comparison of these electronic levels reveals that the hybrid functionals PBE0, HSE06, or B3LYP agree with a self-interaction corrected (SIC) local-density-approximation functional on occupied defect levels when similar treatments of the self-interaction are considered. However, for unoccupied levels, the hybrid functionals and the SIC approach lead to very different predictions. We show that a prerequisite for the determination of the energetic position of subgap states in these oxides is that a functional needs to predict correctly the electronic band structure over a wide energy range and not just close to the band gap. We conclude that for accurate defect levels, an adequate treatment of the self-interaction problem is required especially in the presence of nearby metal-metal interactions.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 14 Jan 2015 19:33
Last Modified: 19 Jan 2021 10:41
DOI: 10.1103/PhysRevB.90.195142

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