Pressure Induced Metallization in the ε Phase of Solid Oxygen by ab initio Pseudopotential Plane-Wave Calculations

¹State Key Lab of Superhard Materials, Jilin University, Changchun 130012 ²Department of Physics, College of Science, Yanbian University, Yanji 133002

Received Date: July 19, 2007

Published Date: October 31, 2007

Abstract

We perform an ab initio study on the electronic structure and charge density of the ε-oxygen under high pressure, which is obtained by powder x-ray diffraction experiment recently. Our results show that the hybridization among the σ_g*, π_u and π_g* bands in the ε-oxygen are not significant even at megabar pressure. Pressure-induced metallization occurs due to the band overlapping near the Fermi level at about 50GPa. A new network along the b-axis is formed and the O₈ characteristic in the ε phase disappears above 50GPa even though the symmetry remains unchanged.

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