Strain influence on valence-band ordering and excitons in ZnO: An ab initio study

A Schleife, C Rödl, F Fuchs, J Furthmüller… - Applied Physics …, 2007 - pubs.aip.org
Modern parameter-free methods to treat single-and two-particle electronic excitations are
applied to compute the band structure and the lowest optical transitions of wurtzite ZnO
under biaxial strain. The calculations are based on density functional theory with a spatially
nonlocal exchange and correlation functional and include spin-orbit interaction.
Quasiparticle shifts and excitonic effects are computed. In addition to the band parameters,
also their dependence on biaxial strain and the ordering of the A⁠, B⁠, and C excitons are …
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