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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LH14059" target="_blank" >LH14059: Elektrochemické metalizační cely ? nanoúrovňové paměti v tenkých vrstvách amorfních chalkogenidů</a><br>

Návaznosti

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

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Physics: Condensed Matter

ISSN

0953-8984

e-ISSN

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Svazek periodika

27

Číslo periodika v rámci svazku

48

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

"485304-1"-"485304-10"

Kód UT WoS článku

000365346900006

EID výsledku v databázi Scopus

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