Abstract
The high-pressure behavior of the optical modes of the cubic and hexagonal diamond at the Brillouin-zone center is studied with a first-principles method. In addition, the Grüneisen parameters of the cubic and hexagonal diamond are obtained. It is found that most of the phonon frequencies of the cubic and hexagonal diamond exhibit blueshift under pressure except for the (Formula presented) mode of the hexagonal diamond, which is softening above 42 GPa. Therefore, a phase transformation of the hexagonal diamond at high pressure is expected. The Grüneisen parameters of the (Formula presented) and (Formula presented) modes are quite close to that of the (Formula presented) mode of the cubic diamond.
| Original language | English |
|---|---|
| Pages (from-to) | 2964-2967 |
| Number of pages | 4 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 60 |
| Issue number | 5 |
| DOIs | |
| State | Published - 1999 |
| Externally published | Yes |
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