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pro vyhledávání: '"first-prinicples calculations"'
Autor:
CATTI, MICHELE
Three different pathways have been analyzed, by periodic DFT-GGA-LCAO calculations, for the rocksalt-(B1) to CsCl-type (B2) phase transformation of calcium oxide at the equilibrium pressure of 64.7 GPa. The monoclinic P2(1)/m mechanism shows a lower
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1299::c51033a623826a4a5a7347eef9a736ca
http://hdl.handle.net/10281/31528
http://hdl.handle.net/10281/31528
