This title appears in the Scientific Report :
2015
Please use the identifier:
http://dx.doi.org/10.1088/0953-8984/27/48/485304 in citations.
Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study
Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study
Density functional/molecular dynamics simulations have been performed to determine structural and other properties of amorphous Ag/Ge/S and Ge/S alloys. In the former, the calculations have been combined with experimental data (x-ray and neutron diffraction, extended x-ray absorption fine structure)...
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Personal Name(s): | Akola, J. (Corresponding author) |
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Beuneu, B. / Jones, R. O. / Jóvári, P. / Kaban, I. / Kolář, J. / Voleská, I. / Wágner, T. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Journal of physics / Condensed matter, 27 (2015) 48, S. 485304 |
Imprint: |
Bristol
IOP Publ.
2015
|
DOI: |
10.1088/0953-8984/27/48/485304 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Publikationsportal JuSER |
Density functional/molecular dynamics simulations have been performed to determine structural and other properties of amorphous Ag/Ge/S and Ge/S alloys. In the former, the calculations have been combined with experimental data (x-ray and neutron diffraction, extended x-ray absorption fine structure). Ag/Ge/As alloys have high ionic conductivity and are among the most promising candidates for future memristor technology. We find excellent agreement between the experimental results and large-scale (500 atoms) simulations in Ag/Ge/S, and we compare and contrast the structures of Ge/S and Ag/Ge/S. The calculated electronic structures, vibrational densities of states, ionic mobilities, and cavity distributions of the amorphous materials are discussed and compared with data on crystalline phases where available. The high mobility of Ag in solid state electrolyte applications is related to the presence of cavities and can occur via jumps to a neighbouring vacant site. |