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High-pressure metallic phases of boron

C. Mailhiot, J. B. Grant, and A. K. McMahan

  • Lawrence Livermore National Laboratory, Livermore, California 94550

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Phys. Rev. B 42, 9033 – Published 15 November, 1990

DOI: https://doi.org/10.1103/PhysRevB.42.9033

Abstract

First-principles total-energy calculations for solid boron predict a transition from the insulating α-rhombohedral phase first to a metallic body-centered-tetragonal structure at 210 GPa and subsequently to a face-centered-cubic structure at 360 GPa. While the possibility of intervening phases not considered here cannot be ruled out, it is argued that 210 GPa is an upper bound for the onset of a sequence of structural transitions by which boron evolves from a covalent insulator to a trivalent metal more like its neighbor Al.

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References (44)

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Phys. Rev. B 42, 9033– Published 15 November, 1990
  • Received 13 June 1990

© 1990 American Physical Society

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