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- W2068676192 abstract "The off-centre instability (OCI) of a Li ion in a KCl crystal (the stable position for the Li nucleus is slightly displaced from the normal lattice site) has been investigated by means of an ab initio calculation of the total energy of a small ion cluster, and a Mulliken population analysis. The adiabatic potential for the Li nucleus and its lattice parameter dependence have been calculated. The distance and depth of (111)-off-centre position turned out to be 0.526* square root 3 AA and 51.570 meV respectively at the lattice parameter of 3.147 AA. The total dipole moment of the cluster has also been calculated. It has been shown that the totally symmetry charge transfer from the 3sp atomic orbitals of the Cl ions at nearest-neighbour sites to the 2sp atomic orbitals of the Li ion, which is brought about by the substitution of the Li ion for the K ion at the Oh-symmetrical configuration, can be the origin of the OCI in this system. This totally symmetric charge transfer (about 0.3e) has been considered to play two roles on the off-centre instability; one is to increase the electrostatic interaction to shift the Li nucleus to the off-centre position and another is to weaken the repulsive interaction between the bare Li+ ion (Li core) and the surrounding Cl ions." @default.
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- W2068676192 date "1985-02-10" @default.
- W2068676192 modified "2023-09-27" @default.
- W2068676192 title "Charge transfer model of the off-centre instability in KCl:Li" @default.
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- W2068676192 doi "https://doi.org/10.1088/0022-3719/18/4/007" @default.
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