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Deviation from guest dominated glass like lattice dynamics in prototypical ternary Ba8NixGe46-x-yy clathrates.

07:00 EST 14th January 2020 | BioPortfolio

Summary of "Deviation from guest dominated glass like lattice dynamics in prototypical ternary Ba8NixGe46-x-yy clathrates."

Intermetallic guest filled clathrate cages have been identified as promising materials for thermoelectric applications. The structure, electronic structure, and phonon dynamics of type-I ternary clathrates is explored using density-functional theory. The formation energy of type-I BaNiGe□clathrates with y vacancies □ in their framework is calculated as a function of concentration of Ni substitution x. Metal substitution i.e with Ni is found to destabilize the framework vacancies resulting in the framework devoid of vacancies beyond a particular concentration of Ni substituition (for x≤ 3). By tuning the concentration of Ni in the framework, n-type to p-type doping can be achieved while retaining the compositional homogeinity. Furthermore, Ni substitution in the framework lowered the thermal conductivity of these compounds. Molecular dynamics simulations show that with increase in temperature the guest, the substitutional host as well as the host atoms rattle to collectively lower the lattice thermal conductivity of these clathrates. This is contradictory to the concept of guest dominated glass like phonon dynamics in these compounds.

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This article was published in the following journal.

Name: Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X
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