Multiple instabilities in Bi4 Ti3 O12: A ferroelectric beyond the soft-mode paradigm

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 18, 2008, Pages

  Perez Mato, J M ^a   Blaha, P ^b   Schwarz, K ^b   Aroyo, M ^a   Orobengoa, D ^a   Etxebarria, I ^a   García, Alberto ^c  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^c INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 43449136468     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.184104     Document Type: Article

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37. Preliminary results of this work were presented at the International Conference on Density Functional Theory and Transmission Electron Microscopy (DFTEM), Vienna, Austria, 2006.
38. To maintain the notation of previous literature, we do not use the new official space group labels introduced in the latest edition of the International Tables for Crystallography (Ref.), where B2cb becomes B2eb, Bmab is Bmeb, etc.
39. The program AMPLIMODES recently added to the Bilbao Crystallographic Server (www.cryst.ehu.es) (Refs.) can be used to automatically do this calculation for any distorted structure.