Simulation of structural and electronic properties of amorphous tungsten oxycarbides

Electron beam-induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits a
Electron beam-induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or metallic. We employ an evolutionary algorithm to predict the crystal structures starting from a series of chemical compositions that were determined experimentally. We show that this method leads to better structures than structural relaxation based on estimated initial structures. We approximate the expected amorphous structures by reasonably large unit cells that can accommodate local structural environments that resemble the true amorphous structure. Our predicted structures show an insulator-to-metal transition close to the experimental composition at which this transition is actually observed and they also allow comparison with experimental electron diffraction patterns.
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Metadaten
Author:Kaliappan Muthukumar, Roser Valenti, Harald O. Jeschke
URN:urn:nbn:de:hebis:30:3-277276
DOI:http://dx.doi.org/10.1088/1367-2630/14/11/113028
ISSN:1367-2630
Parent Title (English):New Journal of Physics
Publisher:Dt. Physikalische Ges.
Place of publication:Bad Honnef
Document Type:Article
Language:English
Date of Publication (online):2012/11/22
Date of first Publication:2012/11/22
Publishing Institution:Univ.-Bibliothek Frankfurt am Main
Release Date:2012/12/13
Volume:14
Issue:113028
Pagenumber:13
First Page:1
Last Page:13
Note:
Content from this work may be used under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
Institutes:Physik
Dewey Decimal Classification:530 Physik
PACS-Classification:61.43.Er Other amorphous solids
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.23.Cq Amorphous semiconductors, metallic glasses, glasses
Sammlungen:Universitätspublikationen
Licence (German):License LogoCreative Commons - Namensnennung-Keine kommerzielle Nutzung-Weitergabe unter gleichen Bedingungen

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