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 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 ValentíORCiDGND, Harald O. JeschkeORCiD
URN:urn:nbn:de:hebis:30:3-277276
DOI:https://doi.org/10.1088/1367-2630/14/11/113028
ISSN:1367-2630
ArXiv Id:http://arxiv.org/abs/1207.6951
Parent Title (English):New Journal of Physics
Publisher:Dt. Physikalische Ges.
Place of publication:Bad Honnef
Document Type:Article
Language:English
Year of Completion:2012
Date of first Publication:2012/11/22
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2012/12/13
Volume:14
Issue:113028
Page Number: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.
HeBIS-PPN:450975258
Institutes:Physik / Physik
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
PACS-Classification:60.00.00 CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES / 61.00.00 Structure of solids and liquids; crystallography (for surface, interface, and thin film structure, see section 68) / 61.43.-j Disordered solids (see also 81.05.Gc Amorphous semiconductors, 81.05.Kf Glasses, and 81.05.Rm Porous materials; granular materials in materials science; for photoluminescence of disordered solids, see 78.55.Mb and 78.55.Qr) / 61.43.Er Other amorphous solids
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.15.-m Methods of electronic structure calculations (see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics) / 71.15.Mb Density functional theory, local density approximation, gradient and other corrections
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.23.-k Electronic structure of disordered solids / 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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