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Vibrational and Raman Spectroscopic Study of Cubic Boron Nitride Under Pressure Using Density Functional Theory

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Abstract

Pressure-dependent mechanical, vibrational and Raman spectroscopic study of the cubic boron nitride in context of recent experimental Raman spectroscopic has been performed using theab initio calculations based on density functional theory. Detailed analysis of the pressure-dependent mechanical and phonon properties shows that the pressure significantly affects the elastic constants and phonon frequencies. There is a systematic variation of elastic properties with pressure while a polynomial expression is used to fit the pressure dependence of the Raman shift. The longitudinal optical–transverse optical (LO-TO) splitting reduces with pressure, and the intensity of both LO and TO peaks start diminishing after 750 GPa. The phonon dispersion curves up to 1000 GPa indicate its dynamical stability. The lower slope of frequency versus pressure for the LO and TO modes at higher pressures suggests its use for pressure calibration at higher pressures.

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Acknowledgements

Authors are grateful to the Ministry of Earth Sciences and Science and the Engineering Research Board (SERB), Govt. of India, for financial assistance. One of us, VM, acknowledge the young scientist award from SERB.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, The M. S. University of Baroda, Vadodara, India

    Sharad Babu Pillai & Prafulla K. Jha

  2. Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar, India

    Venu Mankad

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  1. Sharad Babu Pillai
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  2. Venu Mankad
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  3. Prafulla K. Jha
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Correspondence to Prafulla K. Jha.

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Pillai, S.B., Mankad, V. & Jha, P.K. Vibrational and Raman Spectroscopic Study of Cubic Boron Nitride Under Pressure Using Density Functional Theory. J. Electron. Mater. 46, 5259–5264 (2017). https://doi.org/10.1007/s11664-017-5527-4

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  • DOI: https://doi.org/10.1007/s11664-017-5527-4

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