Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Graf, Mónica Elisabet | - |
| dc.creator | Sepliarsky, Marcelo Claudio | - |
| dc.creator | Stachiotti, Marcelo Gabriel | - |
| dc.creator | Tinte, Silvia Noemi | - |
| dc.date | 2016-02-25T17:38:07Z | - |
| dc.date | 2016-02-25T17:38:07Z | - |
| dc.date | 2014-05 | - |
| dc.date | 2016-03-30 10:35:44.97925-03 | - |
| dc.date.accessioned | 2019-04-29T15:43:02Z | - |
| dc.date.available | 2019-04-29T15:43:02Z | - |
| dc.date.issued | 2014-05 | - |
| dc.identifier | Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; Tinte, Silvia Noemi; Development of an Atomic Level Model for BiFeO3 from First-Principles; Taylor & Francis; Ferroelectrics; 461; 1; 5-2014; 61-67 | - |
| dc.identifier | 0015-0193 | - |
| dc.identifier | http://hdl.handle.net/11336/4417 | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/300230 | - |
| dc.description | We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results in different relevant configurations. Molecular dynamics simulations show that the resulting model is able to describe the ground-state ferroelectric R3c structure which remains stable as the temperature increases. At about 1100 K, system displays a first-order phase transition to the paraelectric Pbnm phase. Our results indicate that the developed model captures the delicate structural behavior shown by the ab-initio calculations and is able to reproduce the temperature behavior observed in experiments. | - |
| dc.description | Fil: Graf, Mónica Elisabet. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina | - |
| dc.description | Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina | - |
| dc.description | Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina | - |
| dc.description | Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Taylor & Francis | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/00150193.2014.889905?journalCode=gfer20 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/DOI:10.1080/00150193.2014.889905 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/issn/0015-0193 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | MULTIFERROICS | - |
| dc.subject | ATOMISTIC SIMULATIONS | - |
| dc.subject | PHASE TRANSITIONS | - |
| dc.subject | BiFeO3 | - |
| dc.subject | Física de los Materiales Condensados | - |
| dc.subject | Ciencias Físicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Development of an Atomic Level Model for BiFeO3 from First-Principles | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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