First-principles study of negative thermal expansion in zinc oxide

Wang, Zhanyu; Wang, Fei; Wang, Lei; Jia, Yu; Sun, Qiang

doi:10.1063/1.4817902

Cited by 44 publications

(48 citation statements)

References 37 publications

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“…First-principles lattice dynamics simulations of PDOS for non-strongly-correlated materials typically achieve a high level of agreement with PDOS measurements for metals (Al) [37], semiconductors (Si) [12], thermoelectrics (AgPb m SbTe 2+m ) [ 38], intermetallics (Y 3 Co) [39] to oxides (ZnO) [40]. Compared to these materials, the accuracy of the current PDOS simulations for UO 2 is rather limited.…”

Section: B Experimental Pdos As Benchmarks Formentioning

confidence: 99%

Phonon density of states and anharmonicity ofUO2

et al. 2014

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NRC Publications Record / Notice d'Archives des publications de CNRC:http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/ctrl?action=rtdoc&an=21272857&lang=en http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/ctrl?action=rtdoc&an=21272857&lang=fr READ THESE TERMS AND CONDITIONS CAREFULLY BEFORE USING THIS WEBSITE.http://nparc.cisti-icist.nrc-cnrc.gc.ca/npsi/jsp/nparc_cp.jsp?lang=en Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Questions? Contact the NRC Publications Archive team atPublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. If you wish to email the authors directly, please see the first page of the publication for their contact information. NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. For the publisher's version, please access the DOI link below./ Pour consulter la version de l'éditeur, utilisez le lien DOI ci-dessous.http://doi.org/10.1103/PhysRevB.89.115132Physical Review B -Condensed Matter and Materials Physics, 89, 11, 2014-03-28 PHYSICAL REVIEW B 89, 115132 (2014) Phonon density of states (PDOS) measurements have been performed on polycrystalline UO 2 at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impact of anharmonicity on the vibrational spectra and to benchmark ab initio PDOS simulations performed on this strongly correlated Mott insulator. Time-of-flight PDOS measurements include anharmonic linewidth broadening, inherently, and the factor of ∼7 enhancement of the oxygen spectrum relative to the uranium component by the increased neutron sensitivity to the oxygen-dominated optical phonon modes. The first-principles simulations of quasiharmonic PDOS spectra were neutron weighted and anharmonicity was introduced in an approximate way by convolution with wave-vector-weighted averages over our previously measured phonon linewidths for UO 2 , which are provided in numerical form. Comparisons between the PDOS measurements and the simulations show reasonable agreement overall, but they also reveal important areas of disagreement for both high and low temperatures. The discrepancies stem largely from a ∼10 meV compression in the overall bandwidth (energy range) of the oxygen-dominated optical phonons in the simulations. A similar linewidth-convoluted comparison performed with the PDOS spectrum of Dolling et al. obtained by shell-model fitting to their historical phonon dispersion measurements shows excellent agreement with the time-of-flight PDOS measurements reported here. In contrast, we show by com...

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Section: B Experimental Pdos As Benchmarks Formentioning

confidence: 99%

Phonon density of states and anharmonicity ofUO2

et al. 2014

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“…6), 7) These features make it highly attractive for blue and ultraviolet light emitting applications. ZnO is considered at the moment as an alternative to GaN for use in optoelectronic devices.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of oxygen vacancies in ZnO single crystals and powders by micro-Raman spectroscopy

Fukushima

Uchida

Funakubo

et al. 2017

J. Ceram. Soc. Japan

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Investigations of defects are important to understand the properties of zinc oxide (ZnO), especially oxygen vacancies, which are intrinsic defects that are easily generated during crystal growth or device processing. In this study, we evaluate the oxygen vacancies in ZnO single crystals and powders using micro-Raman spectroscopy. Reducing ZnO in a hydrogen atmosphere at 400 600°C for 30240 min changes the amount of oxygen vacancies. Raman spectroscopy reveals a slight shift and a decrease in the E 2 (high) phonon mode, which is related to the oxide ion vibration. The peak position of the E 2 (high) mode shifts toward a lower frequency and the peak intensity decreases as the oxygen vacancies increase. This behavior can be explained by the existence of oxygen vacancies in ZnO. Because the E 2 (high) peak shift and the intensity are scaled in accordance with the amount of oxygen vacancies, these correlations offer a simple and useful probe to evaluate oxygen vacancies in ZnO.

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“…The former has been determined by simulations in this study. The latter is around 10 13 s −1 according to the upper limit of optical phonons of ZnO [50]. In a recent work, the same value was assumed to deal with the wurtzite to tetragonal phase transformation in ZnO NWs [20].…”

Section: Wurtzite To Tetragonal Phase Transformationmentioning

confidence: 99%

On the wurtzite to tetragonal phase transformation in ZnO nanowires

et al. 2017

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Dynamic behaviour of silicon carbide nanowires under high and extreme strain rates: a molecular dynamics study H Tsuzuki, J P Rino and P S Branicio There is a long standing contradiction on the tensile response of zinc oxide nanowires between theoretical prediction and experimental observations. Although it is proposed that there is a ductile behavior dominated by phase transformation, only an elastic deformation and brittle fracture was witnessed in experiments. Using molecular dynamics simulations, we clarified that, as the lateral dimension of zinc oxide nanowires increases to a critical value, an unambiguous ductile-to-brittle transition occurs. The critical value increases with decreasing the strain rate. Factors including planar defects and surface contamination induce brittle fracture prior to the initiation of phase transformation. These findings are consistent with previous atomistic standpoints and experimental results.

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First-principles study of negative thermal expansion in zinc oxide

Cited by 44 publications

References 37 publications

Phonon density of states and anharmonicity ofUO2

Phonon density of states and anharmonicity ofUO2

Evaluation of oxygen vacancies in ZnO single crystals and powders by micro-Raman spectroscopy

On the wurtzite to tetragonal phase transformation in ZnO nanowires

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