Negative Thermal Expansion Near the Precipice of Structural Stability in Open Perovskites

Occhialini, Connor A.; Guzmán-Verri, Gian G.; Handunkanda, Sahan U.; Hancock, Jason N.

doi:10.3389/fchem.2018.00545

Title: Negative Thermal Expansion Near the Precipice of Structural Stability in Open Perovskites

Journal Article · Tue Nov 20 00:00:00 EST 2018 · Frontiers in Chemistry

DOI:https://doi.org/10.3389/fchem.2018.00545· OSTI ID:1502811

Occhialini, Connor A. ^[1]; Guzmán-Verri, Gian G. ^[2]; Handunkanda, Sahan U. ^[3]; Hancock, Jason N. ^[3]

Univ. of Connecticut, Storrs, CT (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of Costa Rica, San José (Costa Rica); Argonne National Lab. (ANL), Lemont, IL (United States)
Univ. of Connecticut, Storrs, CT (United States)

Negative thermal expansion (NTE) describes the anomalous propensity of materials to shrink when heated. Since its discovery, the NTE effect has been found in a wide variety of materials with an array of magnetic, electronic and structural properties. In some cases, the NTE originates from phase competition arising from the electronic or magnetic degrees of freedom but we here focus on a particular class of NTE which originates from intrinsic dynamical origins related to the lattice degrees of freedom, a property we term structural negative thermal expansion (SNTE). Here we review some select cases of NTE which strictly arise from anharmonic phonon dynamics, with a focus on open perovskite lattices. We find that NTE is often present close in proximity to competing structural phases, with structural phase transition lines terminating near T=0 K yielding the most prominent displays of the SNTE effect. We further provide a theoretical model to make precise the proposed relationship among the signature behavior of SNTE, the proximity of these systems to structural quantum phase transitions and the effects of phase fluctuations near these unique regions of the structural phase diagram. Thus, the effects of compositional disorder on NTE and structural phase stability in perovskites are discussed.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1502811

Journal Information:: Frontiers in Chemistry, Vol. 6; ISSN 2296-2646

Publisher:: Frontiers Research FoundationCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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