... | ... | @@ -5,8 +5,8 @@ background of the impurity calculations. To find more details on the |
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theory and a detailed description on the method follow the following
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links:
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* PhD thesis of D. Bauer (https://publications.rwth-aachen.de/record/229375)
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* Dederichs et al., MRS Proceedings 253, 185 (1991)
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* PhD thesis of D. Bauer (https://publications.rwth-aachen.de/record/229375)
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* Dederichs et al., MRS Proceedings 253, 185 (1991)
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## Green function based DFT calculations
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... | ... | @@ -108,12 +108,12 @@ and the latter multiple-scattering or backscattering contribution. |
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To calculate the impurity Green function we make use of the Dyson
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equation. The idea is that an impurity locally changes the potential.
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This perturbation extends only over a small area that typically
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containes the impurity and the first few shells of neighbors. Then
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contains the impurity and the first few shells of neighbors. Then
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outside this impurity region the potentials do not change any more and
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consequently the difference in the single-site $t$-matrices of these
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consequently the difference in the single-site $`t`$-matrices of these
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positions vanish, i.e. $`\Delta t=0`$. This allows us to embed the
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impurity in a finite real space cluster into the host system. The
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calcualtion is then done as follows.
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calculation is then done as follows.
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- Compute the host systems Green function and write out the structural Green function as well as the single-site $`t`$ matrix of the host $`t_{\mathrm{host}}`$.
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- From the impurity potential compute the $t$-matrix of the impurity and construct $`\Delta t=t_{\mathrm{host}}-t_{\mathrm{imp}}`$
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