"Electronic, elastic, vibrational, and thermodynamic properties of type-VIII clathrates Ba8Ga16Sn30 and Ba8Al16Sn30 by first principles"

Payam Norouzzadeh, Charles Myles, Daryoosh Vashaee

Research output: Contribution to journalArticlepeer-review

Abstract

We present the results of studying electronic, elastic, vibrational, and thermodynamic properties of type-VIII clathrates Ba8Ga16Sn30 Ba8Al16Sn30 calculated from a first-principles approach. The calculations utilize the generalized gradient approximation to density functional theory. The results indicate that the Ba8Ga16Sn30 and Ba8Al16Sn30 are indirect semiconductors with fundamental band gaps of 160meV and 315meV, respectively. It was also found that the stiffness of Al containing type-VIII clathrate does not show any significant change against the uniform pressure, shearing, and linear strains. The phonon spectrum and the phonon state densities of these compounds as well as the Raman and infrared active modes were further calculated and the effects of replacing the Ga with Al atoms on the properties of interest were discussed. The calculated elastic, vibrational, and thermodynamic properties along with Raman and IR spectra are reported for the first time. The identification of the
Original languageEnglish
Pages (from-to)163509-1 to 163509-9
JournalJournal of Applied Physics
DOIs
StatePublished - Oct 24 2013

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