Understanding the Unusual Response to High Pressure in KBe2BO3F2

D. H. Yu; M. Avdeev; D. H. Sun; L. Q. Huston; Thomas B. Shiell; Q. B. Sun; T. Lu; Q. Gu; H. Liu; J. E. Bradby; N. Yie; Y. Liu; J. Y. Wang; G. J. McIntyre

doi:10.1038/s41598-017-04323-2

Understanding the Unusual Response to High Pressure in KBe₂BO₃F₂

D. H. Yu^*, M. Avdeev, D. H. Sun, L. Q. Huston, Thomas B. Shiell, Q. B. Sun, T. Lu, Q. Gu, H. Liu, J. E. Bradby, N. Yie, Y. Liu, J. Y. Wang, G. J. McIntyre

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

Strong 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.

Original language	English
Article number	4027
Journal	Scientific Reports
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s41598-017-04323-2
Publication status	Published - 1 Dec 2017

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title = "Understanding the Unusual Response to High Pressure in KBe2BO3F2",

abstract = "Strong 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.",

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T1 - Understanding the Unusual Response to High Pressure in KBe2BO3F2

AU - Yu, D. H.

AU - Avdeev, M.

AU - Sun, D. H.

AU - Huston, L. Q.

AU - Shiell, Thomas B.

AU - Sun, Q. B.

AU - Lu, T.

AU - Gu, Q.

AU - Liu, H.

AU - Bradby, J. E.

AU - Yie, N.

AU - Liu, Y.

AU - Wang, J. Y.

AU - McIntyre, G. J.

PY - 2017/12/1

Y1 - 2017/12/1

N2 - Strong 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.

AB - Strong 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.

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ER -

Understanding the Unusual Response to High Pressure in KBe₂BO₃F₂

Abstract

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