Density-functional investigation of Na16A8Ge 136 (A = Rb,Cs) clathrates

Koushik Biswas, Charles W. Myles

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We have studied the electronic and vibrational properties of the filled Ge-based clathrates, Na16Rb8Ge136 and Na 16Cs8Ge136. We have performed calculations using the generalized gradient approximation (GGA) to density-functional theory. Both materials are found to have metallic character, in agreement with experimental data. The predicted phonon dispersion curves show the low frequency, localized 'rattling' modes of the guest atoms. The calculated frequencies of these guests are in good agreement with experimentally estimated values. We have used the GGA calculated frequencies to estimate the temperature dependent isotropic atomic displacement parameter (Uiso) of the different guest atoms. The temperature dependences of the estimated U iso are also consistent with experiment. We predict that the Rb guests in Na16Rb8Ge136 have larger U iso than Cs in Na16Cs8Ge136, in agreement with experiment. This work shows that harmonic approximation based density-functional calculations may be used both to predict relatively accurate vibrational frequencies of the various guest atoms and to estimate the localized dynamic disorder created by such atoms at finite temperatures.

Original languageEnglish
Article number466206
JournalJournal of Physics Condensed Matter
Issue number46
StatePublished - Nov 21 2007


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