Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F15%3A39900318" target="_blank" >RIV/00216275:25310/15:39900318 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1088/0953-8984/27/48/485304" target="_blank" >http://dx.doi.org/10.1088/0953-8984/27/48/485304</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0953-8984/27/48/485304" target="_blank" >10.1088/0953-8984/27/48/485304</a>

Result language

angličtina

Original language name

Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CA - Inorganic chemistry

OECD FORD branch

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Project

<a href="/en/project/LH14059" target="_blank" >LH14059: Electrochemical metallization cells - nanoscale memories in amorphous chalcogenide films</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physics: Condensed Matter

ISSN

0953-8984

e-ISSN

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Volume of the periodical

27

Issue of the periodical within the volume

48

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

"485304-1"-"485304-10"

UT code for WoS article

000365346900006

EID of the result in the Scopus database

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