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000151455 0247_ $$2doi$$a10.1103/PhysRevB.89.064202
000151455 0247_ $$2ISSN$$a0163-1829
000151455 0247_ $$2ISSN$$a1095-3795
000151455 0247_ $$2ISSN$$a1550-235X
000151455 0247_ $$2ISSN$$a0556-2805
000151455 0247_ $$2ISSN$$a1098-0121
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000151455 1001_ $$0P:(DE-Juel1)130496$$aAkola, J.$$b0$$eCorresponding author$$ufzj
000151455 245__ $$aStructure, electronic, and vibrational properties of amorphous AsS2 and AgAsS2: Experimentally constrained density functional study
000151455 260__ $$aCollege Park, Md.$$bAPS$$c2014
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000151455 520__ $$aDensity 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.
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000151455 7001_ $$0P:(DE-HGF)0$$aJóvári, P.$$b1
000151455 7001_ $$0P:(DE-HGF)0$$aKaban, I.$$b2
000151455 7001_ $$0P:(DE-HGF)0$$aVoleská, I.$$b3
000151455 7001_ $$0P:(DE-HGF)0$$aKolář, J.$$b4
000151455 7001_ $$0P:(DE-HGF)0$$aWágner, T.$$b5
000151455 7001_ $$0P:(DE-Juel1)130741$$aJones, R. O.$$b6$$ufzj
000151455 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.89.064202$$bAmerican Physical Society (APS)$$d2014-02-24$$n6$$p064202$$tPhysical Review B$$v89$$x1098-0121$$y2014
000151455 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.89.064202$$gVol. 89, no. 6, p. 064202$$n6$$p064202$$tPhysical review / B$$v89$$x1098-0121$$y2014
000151455 8564_ $$yPublishers version according to licensing conditions.$$zPublished final document.
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000151455 9132_ $$0G:(DE-HGF)POF3-529H$$1G:(DE-HGF)POF3-520$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vAddenda$$x0
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