| Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe. | |
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MedLine Citation:
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PMID: 22317746 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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External pressure driven phase transitions of FeSe are predicted using ab initio calculations. The calculations reveal that α-FeSe makes transitions to NiAs-type, MnP-type, and CsCl-type FeSe. Transitions from NiAs-type to MnP-type and CsCl-type FeSe are also predicted. MnP-type FeSe is also found to be able to transform to CsCl-type FeSe, which is easier from α-FeSe than the transition to MnP-type FeSe, but comparable to the transition from NiAs-type FeSe. The calculated electronic structures show that all phases of FeSe are metallic, but the ionic interaction between Fe-Se bonds becomes stronger and the covalent interaction becomes weaker when the structural phase transition occurs from α-FeSe to the other phases of FeSe. The experimentally observed decrease in T(c) of superconducting α-FeSe at high pressure may be due to a structural/magnetic instability, which exists at high pressure. The results suggest an increase of the T(c) of α-FeSe if such phase transitions are frustrated by suitable methods. |
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Authors:
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Gul Rahman; In Gee Kim; Arthur J Freeman |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-2-09 |
Journal Detail:
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Title: Journal of physics. Condensed matter : an Institute of Physics journal Volume: 24 ISSN: 1361-648X ISO Abbreviation: - Publication Date: 2012 Feb |
Date Detail:
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Created Date: 2012-2-9 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101165248 Medline TA: J Phys Condens Matter Country: - |
Other Details:
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Languages: ENG Pagination: 095502 Citation Subset: - |
Affiliation:
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Department of Physics, Quaid-i-Azam University, Islamabad 45320, Pakistan. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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