Abstract
The electronic structure of the rational approximants and to the stable icosahedral and quasicrystals is studied by the full-potential linear augmented plane-wave method. A comparison is made between several structural models. We show that the (relativistic) spin-orbit (SO) interaction and electronic correlations that are not described by the usual local density approximation are essential for an accurate description of the electronic structure. In particular, we show that the SO interaction is responsible for a splitting of the Cd and Yb peaks, and that the experimental peak positions can be reproduced by including a Hubbard term in the Hamiltonian [, ]. Our results show very good agreement with a photoemission (PE) spectrum of [R. Tamura, Y. Murao, S. Takeuchi, T. Kiss, T. Yokoya, and S. Shin, Phys. Rev. B 65, 224207 (2002)] and a PE spectrum of , which we present in this paper.
- Received 9 July 2004
DOI:https://doi.org/10.1103/PhysRevB.70.184205
©2004 American Physical Society