First principles studies of SnTiO3 perovskite as a potential ferroelectric material.
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Department of Chemistry | |
| dc.contributor.author | SUBRAMANIAN, Mass A. | |
| hal.structure.identifier | Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM] | |
| dc.contributor.author | BARAILLE, Isabelle | |
| dc.date.issued | 2009 | |
| dc.identifier.issn | 0301-0104 | |
| dc.description.abstractEn | In the context of the search for environment-respectful, Pb- and Bi- free chem. compds. for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable tetragonal structure relative to cubic one. From the equation of state the equil. vol. of SnTiO3 is found smaller than ferroelec. PbTiO3 (PT) in agreement with a smaller Sn2+ radius. While ionic displacements exhibit similar trends between ST and PT a larger tetragonality (c/a ratio) for ST results in a larger polarization, PST = 1.1 C.m-2. The anal. of the electronic band structure detailing the Sn-O and Ti-O interactions points to a differentiated chem. bonding and a reinforcement of the covalent bonding with respect to Pb homolog | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | tin titanate ferroelec crystallinity band structure simulation | |
| dc.title.en | First principles studies of SnTiO3 perovskite as a potential ferroelectric material. | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.chemphys.2008.11.002 | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.identifier.arxiv | 0807.2534 | |
| bordeaux.journal | Chemical Physics | |
| bordeaux.page | 43-49 | |
| bordeaux.volume | 355 | |
| bordeaux.issue | 1 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01536051 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01536051v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics&rft.date=2009&rft.volume=355&rft.issue=1&rft.spage=43-49&rft.epage=43-49&rft.eissn=0301-0104&rft.issn=0301-0104&rft.au=MATAR,%20Samir%20F.&SUBRAMANIAN,%20Mass%20A.&BARAILLE,%20Isabelle&rft.genre=article |
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