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The Overlapping Muffin-Tin Approximation

100%
Zwierzycki M., Andersen O.
Acta Physica Polonica A
|
2009
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vol. 115
|
issue 1
64-68
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.
2
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Hydrogen and its Complexes in Silicon

81%
Dobaczewski L., Bonde Nielsen K., Gosciñski K., Andersen O.
Acta Physica Polonica A
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2000
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vol. 98
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issue 3
231-239
EN
In this study the technique of Laplace transform (high resolution) deep level transient spectroscopy combined with the uniaxial stress method has been used to study a symmetry and the defect reconfiguration kinetics (the stress induced alignment) of some forms of hydrogen-related centres. We have confirmed the trigonal symmetry of the defect related to the isolated bond centred hydrogen. When hydrogen decorates the vacancy-oxygen pair (the A centre) the apparent defect orthorhombic symmetry is not lowered as a result of a very high hydrogen jumping rate between two unsaturated broken bonds of the vacancy. We also show that the stress-induced defect alignment in some cases can be related to the same microscopic mechanism of the hydrogen motion as it is for the diffusion process.
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