Document Detail

Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe.
MedLine Citation:
PMID:  22317746     Owner:  NLM     Status:  Publisher    
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.
Gul Rahman; In Gee Kim; Arthur J Freeman
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-2-09
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  -     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-2-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  095502     Citation Subset:  -    
Department of Physics, Quaid-i-Azam University, Islamabad 45320, Pakistan.
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