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Modelling and Simulation in Materials Science and Engineering

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Modelling and Simulation in Materials Science and Engineering Volume 17 Number 8 Create an alert RSS this journal

Marshall Stoneham 2009 Modelling Simul. Mater. Sci. Eng. 17 084009 doi:10.1088/0965-0393/17/8/084009

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

Marshall Stoneham

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Abstract References Cited By

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.


PACS

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

61.72.uf Ge and Si

61.72.J- Point defects and defect clusters

71.20.Mq Elemental semiconductors

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Condensed matter: structural, mechanical & thermal

Dates

Issue 8 (December 2009)

Received 7 May 2009, in final form 5 July 2009

Published 23 November 2009



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