This title appears in the Scientific Report :
2021
Please use the identifier:
http://dx.doi.org/10.1088/1361-648X/ac1aa3 in citations.
Please use the identifier: http://hdl.handle.net/2128/28616 in citations.
Melt-quenched and as-deposited structures of amorphous selenium: a density functional/ molecular dynamics comparison
Melt-quenched and as-deposited structures of amorphous selenium: a density functional/ molecular dynamics comparison
Molecular dynamics simulations using a density functional description of energies and forces have been carried out for a model of an as-deposited (AD) surface of amorphous selenium. The deposition model assumed the annealing (at 400 K) of layers of randomly located single atoms, followed by compress...
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Personal Name(s): | Kalikka, J. |
---|---|
Konstantinou, K. / Akola, J. / Jones, Robert O. (Corresponding author) | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | Journal of physics / Condensed matter, 33 (2021) 44, S. 445401 |
Imprint: |
Bristol
IOP Publ.
2021
|
DOI: |
10.1088/1361-648X/ac1aa3 |
Document Type: |
Journal Article |
Research Program: |
Topological Matter |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/28616 in citations.
Molecular dynamics simulations using a density functional description of energies and forces have been carried out for a model of an as-deposited (AD) surface of amorphous selenium. The deposition model assumed the annealing (at 400 K) of layers of randomly located single atoms, followed by compression to the density used in earlier melt-quenched (MQ) simulations of amorphous Se, and by further annealing. The AD and MQ structures are predominantly twofold coordinated and similar, for example in the pair distribution functions, with notable differences: the AD structures have more defects (atoms with one and three neighbours), and the ring distributions differ. These differences are also reflected in the electronic structures of the AD and MQ samples, where the increased presence of defects in the former influences the Bader charges and the edge states of the band gap. The dominance of rings found in a previous simulation of AD structures is not found. |