Publication: Electronic states in 1â1 Cd6Yb and 1â1 Cd6Ca :âRelativistic, correlation, and structural effects
All || By Area || By Year| Title | Electronic states in 1â1 Cd6Yb and 1â1 Cd6Ca :âRelativistic, correlation, and structural effects | Authors/Editors* | E. S. Zijlstra, S.K. Bose, and R. Tamura |
|---|---|
| Where published* | Phys. Rev. B |
| How published* | Journal |
| Year* | 2004 |
| Volume | 70 |
| Number | |
| Pages | 184205 |
| Publisher | Americal Physical Society |
| Keywords | |
| Link | |
| Abstract |
The electronic structure of the rational approximants 1â1 Cd6Yb and 1â1 Cd6Ca to the stable icosahedral Cd5.7Yb and Cd5.7Ca 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 4d and Yb 4f peaks, and that the experimental peak positions can be reproduced by including a Hubbard U term in the Hamiltonian [ U(Cd)=5.6 eV , U(Yb)=3.1 eV ]. Our results show very good agreement with a photoemission (PE) spectrum of 1â1 Cd6Yb [R. Tamura, Y. Murao, S. Takeuchi, T. Kiss, T. Yokoya, and S. Shin, Phys. Rev. B 65, 224207 (2002)] and a 350 eV PE spectrum of 1â1 Cd6Ca , which we present in this paper. |
Back to page 96 of list