Pressure Dependence of Born Effective Charges, Dielectric Constant and Lattice Dynamics in SiC

Abstract

The pressure dependence of the Born effective charge, dielectric constant and zone-center LO and TO phonons have been determined for $3C$-SiC by a linear response method based on the linearized augmented plane wave calculations within the local density approximation. The Born effective charges are found to increase nearly linearly with decreasing volume down to the smallest volume studied, $V/V_0=0.78$, corresponding to a pressure of about 0.8 Mbar. This seems to be in contradiction with the conclusion of the turnover behavior recently reported by Liu and Vohra [Phys.\ Rev.\ Lett.\ {\bf 72}, 4105 (1994)] for $6H$-SiC. Reanalyzing their procedure to extract the pressure dependence of the Born effective charges, we suggest that the turnover behavior they obtained is due to approximations in the assumed pressure dependence of the dielectric constant ${\epsilon }_{\infty }$, the use of a singular set of experimental data for the equation of state, and the uncertainty in measured phonon frequencies, especially at high pressure.

25 pages, revtex, 5 postscript figures appended, to be published in Phys. Rev. B

References in corpus (2)

• Density-Polarization Functional Theory of the response of a periodic insulating solid to an electric field.
• First-Principles Determination of Chain-Structure Instability in KNbO${}_3$

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