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Electronic properties of α-quartz under high pressure and the transition to the amorphous phase

A. Di Pomponio and A. Continenza

  • Dipartimento di Fisica, Università degli studi de L’Aquila, Coppito-L’Aquila, I-67010, Italy

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Phys. Rev. B 50, 5950 – Published 1 September, 1994

DOI: https://doi.org/10.1103/PhysRevB.50.5950

Abstract

The electronic properties of α-quartz, at ambient pressure and in connection with the structural deformation induced by compression, are examined via first-principles calculations, based on the full-potential linearized augmented-plane-wave method. A detailed analysis of the density of states and of the charge density as a function of pressure is presented. The results at ambient pressure are in good agreement with experiments and earlier theoretical studies. We found that the forbidden energy range beteern Si-O bonding and O 2p nonbonding states vanishes in the region of the transition to the amorphous phase, indicating a strong hybridization between these states. This hybridization turn out to be more compatible with a different Si coordination and may lead, by local rearrangement, to the formation of a mixed phase. The fundamental band gap is found to increase with pressure.

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Phys. Rev. B 50, 5950– Published 1 September, 1994
  • Received 23 February 1994

© 1994 American Physical Society

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