期刊
PHYSICAL REVIEW LETTERS
卷 121, 期 25, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.121.255901
关键词
-
资金
- NASA Space Technology Research Fellowship [NNX13AL39H]
- National Science Foundation [ACI-1548562, DMR-1550347]
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 Gruneisen parameters-are neither sufficient nor necessary for a material to undergo NTE. Instead, we find that NTE in PbTiO3 involves a delicate interplay between the phonon properties of a material (Gruneisen 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.
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