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- W1963521990 abstract "Minimum-energy configurations for impurity displacements along the $〈111〉$ crystal axis in KBr:${mathrm{Li}}^{+}$ and KCl:${mathrm{Li}}^{+}$ systems were calculated over a range of lattice-parameter (LP) values: 3.200 to 3.315 AA{} for KBr:${mathrm{Li}}^{+}$, and 3.070 to 3.180 AA{} for KCl:${mathrm{Li}}^{+}$. The nearest-neighbor Born-Mayer model previously applied by the authors was utilized. The minimum-energy curves and configurations were found to be rather sensitive to the lattice parameter. Thus, in contrast to the room-temperature LP (3.293 AA{}) results for KBr:${mathrm{Li}}^{+}$, where the $〈111〉$ off-center well was 0.015-eV deep, the depth for the liquid-helium LP (3.26 AA{}) was only 0.002 eV. The latter depth is comparable to the zero-point energy for ${mathrm{Li}}^{+}$ vibration, indicating that the ${mathrm{Li}}^{+}$ ion should not be localized at an off-center site at liquid-helium temperatures. This agrees with current experimental evidence at this temperature, which indicates that ${mathrm{Li}}^{+}$ is on center in KBr; it also supports the low-barrier interpretation due to Bowen, Gomez, and Krumhansl for this system. Estimates are made of the dependence of the $〈111〉$ motional frequencies on lattice parameter and show that the frequencies are quite sensitive, in agreement with results due to Clayman, Nolt, and Sievers. For KCl:${mathrm{Li}}^{+}$, the off-center configuration is found to persist for the liquid-helium-temperature KCl lattice parameter (3.117 AA{}). An applied hydrostatic pressure of 7 kbar is found to be sufficient to restore an on-center configuration. The electric field gradient at the ${mathrm{Li}}^{7}$ nucleus was calculated over the entire range of KCl lattice parameter considered." @default.
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- W1963521990 date "1969-01-15" @default.
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- W1963521990 title "Dependence of KCl:Li+and KBr:Li+Off-Center Behavior on Lattice Parameter" @default.
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- W1963521990 doi "https://doi.org/10.1103/physrev.177.1340" @default.
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