Negative Linear Compressibility and Massive Anisotropic Thermal Expansion in Methanol Monohydrate

Fortes, A. Dominic; Suard, Emmanuelle; Knight, Kevin S.

doi:10.1126/science.1198640

Cited by 226 publications

(237 citation statements)

References 25 publications

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“…3(g)-(j) and (l)-(m). The behavior of negative linear compressibility has nevertheless been observed in a number of systems [38][39][40][41] recently.…”

Section: B Equation Of Statementioning

confidence: 97%

Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study

Güler-Kılıç

Kılıç

2015

Phys. Rev. B

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Semilocal and dispersion-corrected density-functional calculations have been performed to study the crystal structure, equation of state, and electronic structure of metal tellurohalides with chemical formula MeTeI where Me=Bi, Au, or Pd. A comparative investigation of the results of these calculations is conducted, which reveals the role of van der Waals attraction. It is shown that the prediction of crystal structure of metal tellurohalides is systematically improved thanks to the inclusion of van der Waals dispersion. It is found for BiTeI and AuTeI that the energy versus volume curve is anomalously flat in the vicinity of equilibrium volume and the calculated equation of state has an excessively steep slope in the low-pressure region, which are also fixed in the dispersioncorrected calculations. Analysis based on the computation of the volume and axial compressibilities shows that predicting the anisotropy of BiTeI via the semilocal calculations yields an unrealistic result whereas the results of dispersion-corrected calculations agree with the experimental compressibility data. Our calculations render that BiTeI (AuTeI) is a narrow band gap semiconductor with Rashba-type spin-splitting at the band edges (with an indirect band gap) while PdTeI is a metal with relatively low density of states at the Fermi level. The band gaps of BiTeI and AuTeI obtained via semilocal (dispersion-corrected) calculations are found to be greater (smaller) than the respective experimental values, which is against (in line with) the expected trend. Similarly, the Rashba parameters of BiTeI are bracketed by the respective values obtained via semilocal and dispersion-corrected calculations, e.g., a larger value for the Rashba parameter αR is obtained in association with the reduction of the band gap caused by modification of the crystal structure owing to van der Waals attraction. Excellent agreement with the experimental Rashba parameters is obtained via interpolation of the calculated (semilocal and dispersion-corrected) values.

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“…3(g)-(j) and (l)-(m). The behavior of negative linear compressibility has nevertheless been observed in a number of systems [38][39][40][41] recently.…”

Section: B Equation Of Statementioning

confidence: 97%

Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study

Güler-Kılıç

Kılıç

2015

Phys. Rev. B

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“…However, these studies addressed almost exclusively 3D crystals, yielding, among other things, intriguing effects like negative volume expansion, i.e. macroscopic thermal contraction with increasing temperature 2,4,6,7 . Very few experimental studies of thermal expansion have been carried out on quasi-2D thin organic films.…”

Section: Pacs Numbersmentioning

confidence: 99%

Highly anisotropic thermal expansion in molecular films of dicarboxylic fatty acids

et al. 2012

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“…The recent discovery of materials and structures [2][3][4][5][6][7][8] displaying NLC suggest that this property is not as rare as previously considered and may lead to interesting developments. The main aim of this study is to re-examine previously published elastic properties and to identify NLC in common materials.…”

mentioning

confidence: 99%

Negative linear compressibility in common materials

Miller

Evans

Marmier

2015

Applied Physics Letters

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Negative linear compressibility (NLC) is still considered an exotic property, only observed in a few obscure crystals. The vast majority of materials compress axially in all directions when loaded in hydrostatic compression. However, a few materials have been observed which expand in one or two directions under hydrostatic compression. At present, the list of materials demonstrating this unusual behaviour is confined to a small number of relatively rare crystal phases, biological materials, and designed structures, and the lack of widespread availability hinders promising technological applications. Using improved representations of elastic properties, this study revisits existing databases of elastic constants and identifies several crystals missed by previous reviews. More importantly, several common materials—drawn polymers, certain types of paper and wood, and carbon fibre laminates—are found to display NLC. We show that NLC in these materials originates from the misalignment of polymers/fibres. Using a beam model, we propose that maximum NLC is obtained for misalignment of 26°. The existence of such widely available materials increases significantly the prospects for applications of NLC.

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Negative Linear Compressibility and Massive Anisotropic Thermal Expansion in Methanol Monohydrate

Cited by 226 publications

References 25 publications

Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study

Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study

Highly anisotropic thermal expansion in molecular films of dicarboxylic fatty acids

Negative linear compressibility in common materials

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