A theoretical investigation of dislocations in cubic and hexagonal gallium nitride

Autor:	Thomas Frauenheim, R. Jones, Malcolm I. Heggie, A.T. Blumenau, C. J. Fall, J. Elsner
Rok vydání:	2003
Předmět:	Core (optical fiber) Pseudopotential Work (thermodynamics) Crystallography chemistry.chemical_compound Materials science Basis (linear algebra) Condensed matter physics chemistry Hexagonal crystal system Density functional theory Gallium nitride Electronic structure
Zdroj:	physica status solidi (c). :1684-1709
ISSN:	1610-1634
DOI:	10.1002/pssc.200303126
Popis:	In this article we review our theoretical work on dislocations in GaN. The methods applied are two distinct approximations to density functional theory: Density functional based tight-binding total energy calculations allow the prediction of low energy core structures and energies of extended defects embedded in larger regions of perfect material. However, whenever less approximate electronic structure calculations are required they are obtained in a localised basis pseudopotential approach. © 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Databáze:	OpenAIRE
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