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Relativistic band structure calculation of cubic and hexagonal SiC polytypes
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Process. Department of Physics, Chemistry and Biology, Linköping University.ORCID iD: 0000-0002-9050-5445
1997 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 82, no 11, p. 5496-5508Article in journal (Refereed) Published
Abstract [en]

A full-potential band structure calculation, within the local density approximation to the density functional theory, has been performed for the polytypes 3C, 2H, 4H, and 6H of SiC. The calculated effective electron masses are found to be in very good agreement with experimental values. The electron-optical phonon coupling has been estimated and the polaron masses are calculated to be 3%–13% larger than the corresponding bare masses. The effective electron masses of the second lowest conduction band minima are also presented and the calculated energy difference between the two lowest minima in 4H–SiC is only 0.12 eV. The lowest conduction band in 6H–SiC is found to be very flat and to have a double-well-like minimum along the ML line. The top of the valence bands has been parametrized according to the k⋅p approximation, whereupon the effective hole masses have been determined. The spin-orbit interaction was found to have a strong influence on the value of the effective hole masses. Furthermore, total and partial densities of states are presented.

Place, publisher, year, edition, pages
AIP Publishing , 1997. Vol. 82, no 11, p. 5496-5508
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-357094DOI: 10.1063/1.365578ISI: A1997YH59000032Scopus ID: 2-s2.0-0013222486OAI: oai:DiVA.org:kth-357094DiVA, id: diva2:1917960
Available from: 2024-12-03 Created: 2024-12-03 Last updated: 2024-12-06Bibliographically approved

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Persson, Clas

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