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Defects in semiconductors and oxides: where are the gaps in first principles theory?

Stoneham, AM; (2009) Defects in semiconductors and oxides: where are the gaps in first principles theory? Modelling and Simulation in Materials Science and Engineering , 17 (8) , Article 084009. 10.1088/0965-0393/17/8/084009. Green open access

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Abstract

Defects in semiconductors and oxides have been the subject of some of the most sophisticated approaches to modelling and simulation. The powerful, widely used methods can give the impression that all technologically important materials problems can be addressed reliably. But is this so? This paper looks at some of the gaps in first principles theories and at the situations that still warrant attention. Excited states, non-equilibrium systems and non-adiabatic transitions, the correct handling of different length and time scales and the prediction of characteristically quantum behaviour all present challenges. Whilst the emphasis is on semiconductor and oxide systems, the wider context of materials science points to further issues that should not be overlooked.

Type: Article
Title: Defects in semiconductors and oxides: where are the gaps in first principles theory?
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/0965-0393/17/8/084009
Publisher version: http://dx.doi.org/10.1088/0965-0393/17/8/084009
Language: English
Additional information: Text made available to UCL Discovery by kind permission of IOP Publishing, 2012
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/1321475
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