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Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO\\(_3\\)
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Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO\\(_3\\)
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Paper
Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO\\(_3\\)
2018
Overview
We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative Gr\"uneisen parameters -- are neither sufficient nor necessary for a material to undergo NTE. Instead, we find that NTE in PbTiO\\(_3\\) involves a delicate interplay between the phonon properties of a material (Gr\"uneisen parameters) and its anisotropic elasticity. These unique insights open new avenues in our fundamental understanding of the thermal properties of materials, and in the search for NTE in new materials classes.
Publisher
Cornell University Library, arXiv.org
Subject
