Understanding the unusual response to high pressure in KBe2BO3F2

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dc.contributor.authorYu, DHen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorSun, DHen_AU
dc.contributor.authorHuston, LQen_AU
dc.contributor.authorShiell, TBen_AU
dc.contributor.authorSun, QBen_AU
dc.contributor.authorLu, Ten_AU
dc.contributor.authorGu, QFen_AU
dc.contributor.authorLiu, Hen_AU
dc.contributor.authorBradby, JEen_AU
dc.contributor.authorYie, Nen_AU
dc.contributor.authorLiu, Yen_AU
dc.contributor.authorWang, JYen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.date.accessioned2021-07-28T01:02:52Zen_AU
dc.date.available2021-07-28T01:02:52Zen_AU
dc.date.issued2017-06-22en_AU
dc.date.statistics2021-07-13en_AU
dc.description.abstractStrong anisotropic compression with pressure on the remarkable non-linear optical material KBe2BO3F2 has been observed with the linear compression coefficient along the c axis found to be about 40 times larger than that along the a axis. An unusual non-monotonic pressure response was observed for the a lattice parameter. The derived bulk modulus of 31 ± 1 GPa indicates that KBe2BO3F2 is a very soft oxide material yet with stable structure up to 45 GPa. A combination of high-pressure synchrotron powder X-ray diffraction, high-pressure Raman spectroscopy, and Density Functional Theory calculations points to the mechanism for the unusual pressure response being due to the competition between the K-F bond length and K-F-K bond angle and the coupling between the stretching and twisting vibration modes. This article is licensed under a Creative Commons Attribution 4.0 International License.en_AU
dc.identifier.articlenumber4027en_AU
dc.identifier.citationYu, D. H., Avdeev, M., Sun, D. H., Huston, L. Q., Shiell, T. B., Sun, Q. B., Lu, T., Gu, Q., Liu, H., Bradby, J. E., Yie, N., Liu, Y., Wang J. Y., & McIntyre, G. J. (2017). Understanding the unusual response to high pressure in KBe2BO3F2. Scientific Reports, 7, 4027. doi:10.1038/s41598-017-04323-2en_AU
dc.identifier.issn2045-2322en_AU
dc.identifier.journaltitleScientific Reportsen_AU
dc.identifier.urihttps://doi.org/10.1038/s41598-017-04323-2en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11117en_AU
dc.identifier.volume7en_AU
dc.language.isoenen_AU
dc.publisherSpringer Natureen_AU
dc.subjectNonlinear opticsen_AU
dc.subjectSolidsen_AU
dc.subjectLiquidsen_AU
dc.subjectAnisotropyen_AU
dc.subjectPressure range mega pa 10-100en_AU
dc.subjectX-ray diffractionen_AU
dc.subjectLattice parametersen_AU
dc.subjectRaman spectroscopyen_AU
dc.subjectMonocrystalsen_AU
dc.titleUnderstanding the unusual response to high pressure in KBe2BO3F2en_AU
dc.typeJournal Articleen_AU
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