Lennard-Jones Centre for Computational Materials Science

Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping

Domingos, HS and Bristowe, PD (2001) Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping. Computational Materials Science, 22. pp. 38-43. ISSN 0927-0256

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Abstract

We have investigated the properties of two Sigma = 7 [0001] twist grain boundaries in ZOO using ab initio plane wave pseudopotential density functional theory. The calculations confirm the stability of the atomic models and enable a comparison between two energetically similar boundaries which exhibit bond stretching and bending. It is shown that shallow states exist as a consequence of the distortions in the grain boundaries, but no deep states. One of the boundaries was doped with a substitutional Sb impurity and it was seen that electron localisation takes place in the form of a weak Sb-metal host bond across the interface raising the possibility of further stabilisation of the boundary. (C) 2001 Elsevier Science B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: simulation pseudopotentials molecular-dynamics
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:41
Last Modified: 05 Jan 2021 11:19
DOI:

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