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Direct calculation of k.p parameters for wurtzite AlN, GaN and InN.

By D.J. Dugdale, S. Brand and R.A. Abram


Electronic band structure calculations have been performed for the wurtzite structures of AlN, GaN, and InN. In particular, the conventional k⋅p valence band parameters Ai (i=1–7) have been computed from initial empirical pseudopotential calculations in two distinct ways. A Monte Carlo fitting of the k⋅p band structure to the pseudopotential data was used to produce one set. Another set was obtained directly from the formulas for the Ai in terms of the momentum matrix elements and energy eigenvalues at the center of the Brillouin zone. Both methods of calculating the k⋅p parameters produce band structures in excellent agreement with the original empirical band calculations near the center of the Brillouin zone. The advantage of the direct method is that it produces a unique set of k⋅p parameters, in contrast to a fitting procedure in which a range of equally valid parameter sets can exist.\ud \u

Topics: Methods of electronic structure calculations, Electronic structure of liquid metals and semiconductors and their alloys.
Publisher: American Physical Society
Year: 2000
DOI identifier: 10.1103/PhysRevB.61.12933
OAI identifier: oai:dro.dur.ac.uk.OAI2:7627

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