The inclusion of experimental information in first principles modelling of materials

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous silicon and glassy GeSe2. The structural, vibrational and elec...

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Veröffentlicht in:Journal of physics. Condensed matter 2004-11, Vol.16 (44), p.S5173-S5182
Hauptverfasser: Biswas, Parthapratim, Tafen, De Nyago, Atta-Fynn, Raymond, Drabold, David
Format: Artikel
Sprache:eng
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Zusammenfassung:We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous silicon and glassy GeSe2. The structural, vibrational and electronic properties of the models are found to be in agreement with experimental results. The method is general and can be extended to other complex materials.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/16/44/014