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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.