Sökning: onr:"swepub:oai:DiVA.org:uu-97987" > Structurally induce...
Fältnamn | Indikatorer | Metadata |
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000 | 02804naa a2200493 4500 | |
001 | oai:DiVA.org:uu-97987 | |
003 | SwePub | |
008 | 090130s2008 | |||||||||||000 ||eng| | |
009 | oai:DiVA.org:kth-17421 | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-979872 URI |
024 | 7 | a https://doi.org/10.1103/PhysRevB.77.0921042 DOI |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-174212 URI |
040 | a (SwePub)uud (SwePub)kth | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Kim, Duck Youngu Uppsala universitet,Institutionen för fysik och materialvetenskap4 aut |
245 | 1 0 | a Structurally induced insulator-metal transition in solid oxygen :b A quasiparticle investigation |
264 | 1 | c 2008 |
338 | a print2 rdacarrier | |
500 | a QC 20100525 | |
520 | a 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. | |
650 | 7 | a NATURVETENSKAPx Fysik0 (SwePub)1032 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Physical Sciences0 (SwePub)1032 hsv//eng |
653 | a ab initio calculations | |
653 | a density functional theory | |
653 | a energy gap | |
653 | a high-pressure solid-state phase transformations | |
653 | a metal-insulator transition | |
653 | a metallisation | |
653 | a oxygen | |
653 | a Physics | |
653 | a Fysik | |
700 | 1 | a Lebègue, S.4 aut |
700 | 1 | a C. Moysés, Araújou Uppsala universitet,Institutionen för fysik och materialvetenskap4 aut |
700 | 1 | a Arnaud, B.4 aut |
700 | 1 | a Alouani, M.4 aut |
700 | 1 | a Ahuja, Rajeevu KTH,Uppsala universitet,Institutionen för fysik och materialvetenskap,Materialvetenskap4 aut0 (Swepub:kth)u1l4ct57 |
710 | 2 | a Uppsala universitetb Institutionen för fysik och materialvetenskap4 org |
773 | 0 | t Physical Review B. Condensed Matter and Materials Physicsg 77:9, s. 092104-q 77:9<092104-x 1098-0121x 1550-235X |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-97987 |
856 | 4 8 | u https://doi.org/10.1103/PhysRevB.77.092104 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-17421 |
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