Abstract
We present a microscopic polarization model based on localized polarization motifs. We show that this Clausius-Mossotti-like polarization model works well for polarizations and dielectric functions of bulk solids and nanostructures when compared with direct ab initio calculations. This method enables us to self-consistently calculate the electronic structures of thousand-atom nanosystems when net charges and/or long-range electric fields are present. © 2007 The American Physical Society.
| Original language | English |
|---|---|
| Article number | 205334 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 75 |
| DOIs | |
| Publication status | Published - 23 May 2007 |
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Wang, L. W., & Cartoixà, X. (2007). Motif-based polarization model: Calculations of the dielectric function and polarization in large nanostructures. Physical Review B - Condensed Matter and Materials Physics, 75, [205334]. https://doi.org/10.1103/PhysRevB.75.205334