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High-pressure phase transitions in elements and compounds from first principles
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
2008 (English)In: Second EuroMinsci Conference,2008, France: ESF , 2008Conference paper (Refereed)
Abstract [en]

First-principles techniques for studies of elements and compounds under high pressure will be outlined. Accuracy issues and comparison with experiment will be in focus. Examples, such as compressed and heated iron and large void containing CoSn (B35)-type structure, will be discussed. 

Place, publisher, year, edition, pages
France: ESF , 2008.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-44825Local ID: 77781OAI: diva2:265687
Available from: 2009-10-10 Created: 2009-10-10

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Simak, Sergey
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The Institute of TechnologyTheoretical Physics
Natural Sciences

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