Absence of superconductivity in the high-pressure polymorph of MgB2

Yanming Ma, Yanchao Wang, Artem R. Oganov

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30 Citations (Scopus)

Abstract

We report a high-pressure orthorhombic KHg2 -type polymorph (space group Imma, 4 f.u./cell) of MgB2 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 AlB2 -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.

Original languageEnglish
Article number054101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number5
DOIs
Publication statusPublished - 2 Feb 2009
Externally publishedYes

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