Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F14%3A39898646" target="_blank" >RIV/00216275:25310/14:39898646 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1103/PhysRevB.89.064202" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.89.064202</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.89.064202" target="_blank" >10.1103/PhysRevB.89.064202</a>

Result language

angličtina

Original language name

Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study

Original language description

Density functional/molecular dynamics simulations and experimental data (x-ray and neutron diffraction, extended x-ray absorption fine structure) have been combined to determine structural and other properties of amorphous AsS2 and AgAsS2. These semiconductors represent the two small regions of the Ag-As-S ternary diagram where homogeneous glasses form, and they have quite different properties, including ionic conductivities. We find excellent agreement between the experimental results and large-scale (over 500 atoms) simulations, and we compare and contrast the structures of AsS2 and AgAsS2. 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 coupled to the large cavity volume in AsS2 and local modifications of the covalent As-S network in the presence of A

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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2014

Confidentiality

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

Name of the periodical

Physical Review B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

89

Issue of the periodical within the volume

6

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

"064202-1"-"064202-9"

UT code for WoS article

000332405000003

EID of the result in the Scopus database

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