TY  - JOUR
A1  - Muthukumar, Kaliappan
A1  - Valentí, Roser
A1  - Jeschke, Harald O.
T1  - Simulation of structural and electronic properties of amorphous tungsten oxycarbides
T2  - New Journal of Physics
N2  - 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.
Y1  - 2012
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/27727
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-277276
SN  - 1367-2630
N1  - 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.
VL  - 14
IS  - 113028
SP  - 1
EP  - 13
PB  - Dt. Physikalische Ges.
CY  - Bad Honnef
ER  -