Physics – Condensed Matter – Materials Science
Scientific paper
1995-10-13
Physics
Condensed Matter
Materials Science
25 pages, revtex, 5 postscript figures appended, to be published in Phys. Rev. B
Scientific paper
10.1103/PhysRevB.53.5430
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 $\varepsilon_\infty$, 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.
Krakauer Henry
Wang Cheng-Zhang
Yu Rici
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