We have computed structural properties of the (100) surface of the superionic conductor α - AgI using the density functional formalism. Ag+-ions are regarded as a charged liquid experiencing an external potential due to the lattice of I--ions. In contrast to the bulk, the Ag+-density near the surface depends strongly upon correlations among cations which lead to oscillations in the Ag+-occupation of lattice planes below the surface. We also give estimates of the ionic and electronic surface polarization. © 1990.

Haering, M., Yussouff, M., Dieterich, W., Roman, H. (1990). Density functional theory of superionic conductor surfaces. SOLID STATE COMMUNICATIONS, 76(3), 281-283 [10.1016/0038-1098(90)90837-2].

Density functional theory of superionic conductor surfaces

Roman H. E.
1990

Abstract

We have computed structural properties of the (100) surface of the superionic conductor α - AgI using the density functional formalism. Ag+-ions are regarded as a charged liquid experiencing an external potential due to the lattice of I--ions. In contrast to the bulk, the Ag+-density near the surface depends strongly upon correlations among cations which lead to oscillations in the Ag+-occupation of lattice planes below the surface. We also give estimates of the ionic and electronic surface polarization. © 1990.
Articolo in rivista - Articolo scientifico
superionic conductors, conductivity, ionic and electronic surface polarization.
English
1990
76
3
281
283
none
Haering, M., Yussouff, M., Dieterich, W., Roman, H. (1990). Density functional theory of superionic conductor surfaces. SOLID STATE COMMUNICATIONS, 76(3), 281-283 [10.1016/0038-1098(90)90837-2].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/326794
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