Classical density functional theory is employed to calculate the density distribution of mobile ions in super-ionic conductors. The system of mobile ions is regarded as a correlated liquid subject to an external potential due to counter-ions, which are held in fixed lattice positions. The theory is applied to the super-ionic phase of Ag2S. Results for the Ag-density are in remarkable agreement with molecular dynamics studies by Vashishta and co-workers. Our findings suggest that correlations within the Ag+subsystem play an essential role in determining the structure of conduction paths. © 1986 IOP Publishing Ltd.
Roman, H., Dieterich, W. (1986). Density functional theory of super-ionic conductors. JOURNAL OF PHYSICS. C. SOLID STATE PHYSICS, 19(34), L801-L804 [10.1088/0022-3719/19/34/001].
Density functional theory of super-ionic conductors
Roman H. E.;
1986
Abstract
Classical density functional theory is employed to calculate the density distribution of mobile ions in super-ionic conductors. The system of mobile ions is regarded as a correlated liquid subject to an external potential due to counter-ions, which are held in fixed lattice positions. The theory is applied to the super-ionic phase of Ag2S. Results for the Ag-density are in remarkable agreement with molecular dynamics studies by Vashishta and co-workers. Our findings suggest that correlations within the Ag+subsystem play an essential role in determining the structure of conduction paths. © 1986 IOP Publishing Ltd.
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