Abstract
An accurate equation of state (EOS) is determined for the high-pressure orthorhombic phase of boron, , experimentally as well as from ab initio calculations. The unique feature of our experiment is that it is carried out on the single crystal of . In theory, we take into consideration the lattice vibrations, often neglected in first-principles simulations. We show that the phonon contribution has a profound effect on the EOS of , giving rise to anomalously low values of the pressure derivative of the bulk modulus and greatly improving the agreement between theory and experiment.
- Received 22 December 2010
DOI:https://doi.org/10.1103/PhysRevB.83.132106
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