Absence of superconductivity in the high-pressure polymorph of MgB2

Yanming Ma, Yanchao Wang, and Artem R. Oganov
Phys. Rev. B 79, 054101 – Published 2 February 2009

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.

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  • Received 22 October 2008

DOI:https://doi.org/10.1103/PhysRevB.79.054101

©2009 American Physical Society

Authors & Affiliations

Yanming Ma1,2,*, Yanchao Wang1, and Artem R. Oganov2,3

  • 1National Lab of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China
  • 2Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Stress 10, CH-8093 Zurich, Switzerland
  • 3Geology Department, Moscow State University, 119992 Moscow, Russia

  • *Corresponding author: mym@jlu.edu.cn

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Vol. 79, Iss. 5 — 1 February 2009

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