A series of calculations have been performed on group-III nitrides (GaN, AlN and InN) in both zinc-blende and wurtzite structures. Three different levels of computation have been performed in an integrated programme of study: first-principles total energy calculations, semi-empirical pseudopotential calculations and k • p calculations. Bandstructures are obtained from each method in a consistent manner, and used to provide effective masses and k • p parameters for planned work on the electronic structure of alloys and quantum well heterostructures.

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. (1999) 'Band-gap and k.p. parameters for GaAlN and GaInN alloys.', Journal of applied physics., 86 (7). pp. 3768-3772 and may be found at http://dx.doi.org/10.1063/1.371285Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. Using a semi-empirical pseudopotential method, a set of band-structure calculations are performed on a range of GaInN and GaAlN alloys in both the zinc-blende and wurtzite structures. Pseudopotentials for the bulk materials are described by suitable V(q) functions, and these are used to construct the alloy pseudopotentials. The band gap as a function of alloy composition is studied, and it is found that there is no significant bowing in the case of GaAlN. The bowing is larger for GaInN, although heavily dependent on the strain present. A more detailed study of the wurtzite alloys is carried out for low Al and In fractions. Wurtzite k-p parameters for several alloys at concentrations commonly used in devices are obtained from the semi-empirical band structure using a Monte Carlo fitting procedure.

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