The Overlapping Muffin-Tin Approximation

• Authors: M. Zwierzycki , O. Andersen
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

71.15.-m; 71.15.Ap

Discipline

• 71.15.Ap: Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
• 71.15.-m: Methods of electronic structure calculations(see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics; for electronic structure calculations of superconducting materials, see 74.20.Pq)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 115
• Issue: 1
• Pages: 64-68

Dates

published

2009-01

Contributors

author

M. Zwierzycki

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
• Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany

author

O. Andersen

• Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany

References

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Identifiers

DOI

10.12693/APhysPolA.115.64