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Fix typos
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PhilippRue authored Dec 10, 2024
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Combine impurities to a larger impurity cluster
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The ``aiida_kkr.workflows.combine_imps_wc`` combines impurities to a larger cluster as discussed in the method paper [R. Mozumbder et al., Phys Rev Materials 8, 104201 (2024)].
The ``aiida_kkr.workflows.combine_imps_wc`` combines impurities to a larger cluster as discussed in the method paper [R. Mozumder *et al.*, Phys Rev Materials **8**, 104201 (2024)].

.. note::
Please cite the following paper if you use this workflow:
Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel and Philipp Rüßmann, High-throughput magnetic co-doping and design of exchange interactions in topological insulators, Phys. Rev. Materials 8, 104201 (2024). doi: https://doi.org/10.1103/PhysRevMaterials.8.104201
Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel and Philipp Rüßmann, *High-throughput magnetic co-doping and design of exchange interactions in topological insulators*, Phys. Rev. Materials **8**, 104201 (2024). doi: https://doi.org/10.1103/PhysRevMaterials.8.104201

See API documentation for inputs/outputs: https://aiida-kkr.readthedocs.io/en/latest/module_guide/workflows.html#module-aiida_kkr.workflows._combine_imps

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STM scan around magnetic impurities
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The ``aiida_kkr.workflows.kkr_STM_wc`` workflow allows to simulate the local DOS around impurities in a large area around an impurity region simulating an STM scan in the Tersoff-Hamann approximation. This allows to resolve, for instance, Friedel oscillations around impurities in the spirit of [Fig. 1, P. Rüßmann, P. Mavropoulos, and S. Blügel, Phys. Status Solidi B, 258, 2000031 (2020). https://doi.org/10.1002/pssb.202000031].
The ``aiida_kkr.workflows.kkr_STM_wc`` workflow allows to simulate the local DOS around impurities in a large area around an impurity region simulating an STM scan in the Tersoff-Hamann approximation. This allows to resolve, for instance, Friedel oscillations around impurities in the spirit of [Fig. 1, P. Rüßmann, P. Mavropoulos, and S. Blügel, Phys. Status Solidi B, **258**, 2000031 (2020). https://doi.org/10.1002/pssb.202000031].

See API documentation for inputs/outputs: https://aiida-kkr.readthedocs.io/en/latest/module_guide/workflows.html#module-aiida_kkr.workflows.kkr_STM

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