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Structurally induced insulator-metal transition in solid oxygen : A quasiparticle investigation
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- Kim, Duck Young (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
- Lebègue, S. (author)
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- C. Moysés, Araújo (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
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- Arnaud, B. (author)
- Alouani, M. (author)
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- (creator_code:org_t)
- 2008
- 2008
- English.
- In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:9, s. 092104-
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Structural phase transition of solid oxygen has been investigated by using ab initio calculations based on density functional theory. We found sudden jumps in structural parameters at the transition pressure, which confirm that the epsilon (epsilon) phase undergoes a first-order isostructural phase transformation to the zeta (zeta) phase. In particular, this happens without any molecular dissociation. Using the GW approximation to calculate the band-gap closure under high pressure, we show that the structural transition is accompanied by an insulator-metal transition, contrary to a standard density functional calculation which predicts a metallization at a much lower pressure in the epsilon phase.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- ab initio calculations
- density functional theory
- energy gap
- high-pressure solid-state phase transformations
- metal-insulator transition
- metallisation
- oxygen
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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