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Electronic band structure of Cu(2)O by spin density functional theory
M French1, R Schwartz, H Stolz
1Institut für Physik, Universität Rostock, D-18051 Rostock, Germany.
Abstract:
The band structure of Cu(2)O is calculated using density functional theory in the generalized gradient approximation. By taking spin-orbit coupling into account the split between the Γ(7)(+) and the Γ(8)(+) valence band states is obtained as 128 meV. The highest valence band shows a noticeable nonparabolicity close to the Γ point. This is important for the quantitative description of excitons in this material, which is considered to be the best candidate for the confirmation that Bose-Einstein condensation also occurs in excitonic systems.
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