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 |
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Article number | 205334 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 75 |
DOIs | |
Publication status | Published - 23 May 2007 |