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

Dugdale, DJ; Brand, S; Abram, RA

doi:10.1103/physrevb.61.12933

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

Dugdale, DJ; Brand, S; Abram, RA

Authors

DJ Dugdale

S Brand

RA Abram

Abstract

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.

Citation

Dugdale, D., Brand, S., & Abram, R. (2000). Direct calculation of k.p parameters for wurtzite AlN, GaN and InN. Physical review B, 61(19), 12933-12938. https://doi.org/10.1103/physrevb.61.12933

Journal Article Type	Article
Publication Date	May 1, 2000
Deposit Date	Dec 7, 2010
Publicly Available Date	Dec 8, 2010
Journal	Physical Review B
Print ISSN	1098-0121
Electronic ISSN	1550-235X
Publisher	American Physical Society
Peer Reviewed	Peer Reviewed
Volume	61
Issue	19
Pages	12933-12938
DOI	https://doi.org/10.1103/physrevb.61.12933
Keywords	Methods of electronic structure calculations, Electronic structure of liquid metals and semiconductors and their alloys.
Publisher URL	http://adsabs.harvard.edu/cgi-bin/nph-bib_query?bibcode=2000PhRvB..6112933D&db_key=PHY