Theoretical study of the lattice thermal conductivity in Ge framework semiconductors

J. Dong; O. F. Sankey; C. W. Myles

doi:10.1103/PhysRevLett.86.2361

Theoretical study of the lattice thermal conductivity in Ge framework semiconductors

J. Dong, O. F. Sankey, C. W. Myles

Physics

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203 Scopus citations

Abstract

The linear response theory heat current correlation functions using molecular dynamics was evaluated to determine the lattice thermal conductivity of Ge clathrate. Clathrate crystals with and without guest atoms in their fullerene cages were studied. The clathrate conductivity was lowered by approximately 1 order of magnitude cause by an open framework itself compared with diamond-phase Ge. The effect of encapsulated (rattling) Sr guest atom showed an order of magnitude reduction in the conductivity making it similar with the amorphous Ge.

Original language	English
Pages (from-to)	2361-2364
Number of pages	4
Journal	Physical Review Letters
Volume	86
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.86.2361
State	Published - Mar 12 2001

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10.1103/PhysRevLett.86.2361

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abstract = "The linear response theory heat current correlation functions using molecular dynamics was evaluated to determine the lattice thermal conductivity of Ge clathrate. Clathrate crystals with and without guest atoms in their fullerene cages were studied. The clathrate conductivity was lowered by approximately 1 order of magnitude cause by an open framework itself compared with diamond-phase Ge. The effect of encapsulated (rattling) Sr guest atom showed an order of magnitude reduction in the conductivity making it similar with the amorphous Ge.",

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AB - The linear response theory heat current correlation functions using molecular dynamics was evaluated to determine the lattice thermal conductivity of Ge clathrate. Clathrate crystals with and without guest atoms in their fullerene cages were studied. The clathrate conductivity was lowered by approximately 1 order of magnitude cause by an open framework itself compared with diamond-phase Ge. The effect of encapsulated (rattling) Sr guest atom showed an order of magnitude reduction in the conductivity making it similar with the amorphous Ge.

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Theoretical study of the lattice thermal conductivity in Ge framework semiconductors

Abstract

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