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

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 Ag. 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 Ag. (en)
Title	Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study (en)
skos:prefLabel	Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study Structure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study (en)
skos:notation	RIV/00216275:25310/14:39898646!RIV15-MSM-25310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(EE2.3.20.0254), P(LH14059)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Wágner, Tomáš Voleská, Iva Kolář, Jakub
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	47923
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/14:39898646
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	spectra; dynamics; scattering; diffraction; conductivity; semiconductors; order; sulfur; glasses; monte-carlo (en)
http://linked.open.../riv/klicoveSlovo	sulfur conductivity glasses order scattering monte-carlo semiconductors dynamics spectra diffraction
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[9094AA95B4F1]
http://linked.open...i/riv/nazevZdroje	Physical Review B
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...vavai/riv/projekt	Research Team for Advanced Non-crystalline Materials Electrochemical metallization cells - nanoscale memories in amorphous chalcogenide films
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	89
http://linked.open...iv/tvurceVysledku	Voleská, Iva Wágner, Tomáš Kolář, Jakub Kaban, I. Jovari, P. Akola, J. Jones, R. O.
http://linked.open...ain/vavai/riv/wos	000332405000003
issn	1098-0121
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1103/PhysRevB.89.064202
http://localhost/t...ganizacniJednotka	25310

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software