- Tytuł:
- The Overlapping Muffin-Tin Approximation
- Autorzy:
-
Zwierzycki, M.
Andersen, O. - Powiązania:
- https://bibliotekanauki.pl/articles/1810287.pdf
- Data publikacji:
- 2009-01
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
71.15.-m
71.15.Ap - Opis:
- We present the formalism and demonstrate the use of the overlapping muffin-tin approximation. This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron potentials of this form, the standard multiple-scattering methods can solve Schrödingers' equation correctly to 1st order in the potential overlap. Choosing an augmented-plane-wave method as the source of the full potential, we illustrate the procedure for diamond-structured Si. First, we compare the potential in the Si-centered overlapping muffin-tin approximation with the full potential, and then compare the corresponding overlapping muffin-tin approximation N-th order muffin-tin orbital and full-potential linear augmented plane wave band structures. We find that the two latter agree qualitatively for a wide range of overlaps and that the valence bands have a root mean squared deviation of 20 meV/electron for 30% radial overlap. Smaller overlaps give worse potentials and larger overlaps give larger 2nd-order errors of the multiple-scattering method. To further remove the mean error of the bands for small overlaps is simple.
- Źródło:
-
Acta Physica Polonica A; 2009, 115, 1; 64-68
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł