Abstract
We report a high-pressure orthorhombic -type polymorph (space group Imma, 4 f.u./cell) of stable above 190 GPa predicted through ab-initio evolutionary simulations. The formation of this new phase results from the strong out-of-plane distortions of the two-dimensional honeycomb boron sublattice of the low-pressure -type structure creating a peculiar tetrahedrally bonded three-dimensional boron network. This high-pressure phase is a weak metal and not superconducting, re-highlighting the key role of the planar boron sublattice in forming the superconducting state and clear structure-property relations that can enable design of new superconductors.
- Received 22 October 2008
DOI:https://doi.org/10.1103/PhysRevB.79.054101
©2009 American Physical Society