Dependence of energy gaps and effective masses on atomic positions in hexagonal SiC
- 1 November 1999
- journal article
- Published by AIP Publishing in Journal of Applied Physics
- Vol. 86 (9) , 5036-5039
- https://doi.org/10.1063/1.371475
Abstract
We have performed several band structure calculations on 2H–, 4H–, and 6H–SiC, using different lattice constants and basis atom positions in order to investigate the sensitivity of the electronic structure and explain the discrepancies in band structure results between different authors. It is shown that even small changes in the basis atom positions have a strong impact on the crystal-field splitting, whereas the relative changes in the fundamental band gap, the spin-orbit splitting, and the effective electron and hole masses are practically negligible. The computational method was based on the local density approximation within the density functional theory.This publication has 12 references indexed in Scilit:
- Full-potential, linearized augmented plane wave programs for crystalline systemsPublished by Elsevier ,2002
- Relativistic band structure calculation of cubic and hexagonal SiC polytypesJournal of Applied Physics, 1997
- Electronic Band Structure of SiC Polytypes: A Discussion of Theory and ExperimentPhysica Status Solidi (b), 1997
- Detailed band structure for 3C-, 2H-, 4H-, 6H-SiC, and Si around the fundamental band gapPhysical Review B, 1996
- Electronic properties of cubic and hexagonal SiC polytypes fromab initiocalculationsPhysical Review B, 1994
- Structural and electronic properties of cubic, 2H, 4H, and 6HSiCPhysical Review B, 1994
- Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximationsPhysical Review B, 1993
- Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B, 1992
- Structure parameters and polarity of the wurtzite type compounds Sic—2H and ZnOSolid State Communications, 1979
- Refinement of the crystal structure of SiC type 6HActa Crystallographica, 1967