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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F14%3A39898646%21RIV15-MSM-25310___
rdf:type
skos:Concept n16:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216275:25310/14:39898646!RIV15-MSM-25310___
n3:aktivita
n9:P
n3:aktivity
P(EE2.3.20.0254), P(LH14059)
n3:cisloPeriodika
6
n3:dodaniDat
n18:2015
n3:domaciTvurceVysledku
n5:6880983 n5:1580388 n5:6464521
n3:druhVysledku
n11:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n19:predkladatel
n3:idSjednocenehoVysledku
47923
n3:idVysledku
RIV/00216275:25310/14:39898646
n3:jazykVysledku
n17:eng
n3:klicovaSlova
spectra; dynamics; scattering; diffraction; conductivity; semiconductors; order; sulfur; glasses; monte-carlo
n3:klicoveSlovo
n7:order n7:sulfur n7:monte-carlo n7:dynamics n7:semiconductors n7:diffraction n7:conductivity n7:scattering n7:glasses n7:spectra
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[9094AA95B4F1]
n3:nazevZdroje
Physical Review B
n3:obor
n15:CA
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
7
n3:projekt
n13:LH14059 n13:EE2.3.20.0254
n3:rokUplatneniVysledku
n18:2014
n3:svazekPeriodika
89
n3:tvurceVysledku
Jovari, P. Kaban, I. Kolář, Jakub Akola, J. Jones, R. O. Wágner, Tomáš Voleská, Iva
n3:wos
000332405000003
s:issn
1098-0121
s:numberOfPages
9
n4:doi
10.1103/PhysRevB.89.064202
n8:organizacniJednotka
25310