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000276212 1001_ $$0P:(DE-HGF)0$$aAkola, J.$$b0$$eCorresponding author
000276212 245__ $$aStructure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study
000276212 260__ $$aBristol$$bIOP Publ.$$c2015
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000276212 520__ $$aDensity functional/molecular dynamics simulations have been performed to determine structural and other properties of amorphous Ag/Ge/S and Ge/S alloys. In the former, the calculations have been combined with experimental data (x-ray and neutron diffraction, extended x-ray absorption fine structure). Ag/Ge/As alloys have high ionic conductivity and are among the most promising candidates for future memristor technology. We find excellent agreement between the experimental results and large-scale (500 atoms) simulations in Ag/Ge/S, and we compare and contrast the structures of Ge/S and Ag/Ge/S. The calculated electronic structures, vibrational densities of states, ionic mobilities, and cavity distributions of the amorphous materials are discussed and compared with data on crystalline phases where available. The high mobility of Ag in solid state electrolyte applications is related to the presence of cavities and can occur via jumps to a neighbouring vacant site.
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000276212 7001_ $$0P:(DE-Juel1)130741$$aJones, R. O.$$b2$$ufzj
000276212 7001_ $$0P:(DE-HGF)0$$aJóvári, P.$$b3
000276212 7001_ $$0P:(DE-HGF)0$$aKaban, I.$$b4
000276212 7001_ $$0P:(DE-HGF)0$$aKolář, J.$$b5
000276212 7001_ $$0P:(DE-HGF)0$$aVoleská, I.$$b6
000276212 7001_ $$0P:(DE-HGF)0$$aWágner, T.$$b7
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