Report
Band Unfolding Made Simple
| العنوان: | Band Unfolding Made Simple |
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| المؤلفون: | Mayo, Sara G., Yndurain, Felix, Soler, Jose M. |
| سنة النشر: | 2018 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and the fully unfolded band structure. This provides an intuitive and valid approach not only for periodic, but also for systems with no translational symmetry. By refolding into the primitive Brillouin zone of the pristine crystal we recover the conventional unfolded bands. We implement our algorithm in the SIESTA package and apply it to defects on Si and graphene. Comment: 8 pages, 10 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1088/1361-648X/ab6e8e |
| URL الوصول: | http://arxiv.org/abs/1812.03925 |
| رقم الانضمام: | edsarx.1812.03925 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1088/1361-648X/ab6e8e |
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