Document Detail


Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study.
MedLine Citation:
PMID:  23032103     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The recent discovery of high polarization at room temperature in croconic acid crystals as large as 21 μC cm(-2) [Horiuchi et al., Nature, 2010, 463, 789] has lead to renewed interest in organic ferroelectrics, a promising class of materials for future electronic devices. We present here an extended ab initio study of this molecular crystal, using different approximations for the exchange-correlation functionals, ranging from local and semi-local types to more sophisticated hybrid functionals and van der Waals corrected functionals. Furthermore, by using distortion mode analysis, we focus on the different contributions to the polarization and on their microscopic origins.
Authors:
Domenico Di Sante; Alessandro Stroppa; Silvia Picozzi
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-2
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-3     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Consiglio Nazionale delle Ricerche - Superconducting and Innovative Devices (CNR-SPIN), via Vetoio, 67100 L'Aquila, Italy. domenico.disante@aquila.infn.it.
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