“Density-functional Investigation of Na16A8Ge136 (A = Rb, Cs) Clathrates”

Koushik Biswas, Charles Myles

Research output: Contribution to journalArticlepeer-review


We have studied the electronic and vibrational properties of the filled Ge-based clathrates, Na16Rb8Ge136 and Na16Cs8Ge136. 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 Uiso are also consistent with experiment. We predict that the Rb guests in Na16Rb8Ge136 have larger Uiso than Cs in Na16Cs8Ge136, in agreement with experiment. This work shows that harmonic approximation based density-functional calculations may be used bo
Original languageEnglish
Pages (from-to)466206-1 to 466206-10
JournalJournal of Physics Condensed Matter
StatePublished - Sep 16 2007


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