TY  - JOUR
AU  - Akola, J.
AU  - Beuneu, B.
AU  - Jones, R. O.
AU  - Jóvári, P.
AU  - Kaban, I.
AU  - Kolář, J.
AU  - Voleská, I.
AU  - Wágner, T.
TI  - Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study
JO  - Journal of physics / Condensed matter
VL  - 27
IS  - 48
SN  - 1361-648X
CY  - Bristol
PB  - IOP Publ.
M1  - FZJ-2015-06677
SP  - 485304
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000365346900006
DO  - DOI:10.1088/0953-8984/27/48/485304
UR  - https://juser.fz-juelich.de/record/276212
ER  -