Artículo
Graf, M.; Di Napoli, S.; Barral, M.A.; Saleh Medina, L.M.; Negri, R.M.; Sepliarsky, M.; Llois, A.M. "Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3" (2018) Journal of Physics Condensed Matter. 30(28)
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Abstract:
In this work we study, by means of ab initio calculations, the structural, electronic and magnetic properties of Y-doped BiFeO3 compounds. We determine that there is a morphotropic phase boundary at an yttrium concentration of , where the structure changes from R3c to Pnma. This structural transition is driven by the chemical pressure induced by the dopant. By analyzing the evolution of the oxygen octahedral tilts we find an enhanced antiferrodistortive distortion when increasing the Y-doping, together with a reduction of the ferroelectric distorsion, that gives rise to a smaller value of the electric polarization. These cooperative effects should lead to a larger canting of the Fe magnetic moments and to a larger ferromagnetic response in the R3c phase, as it is observed in the experiments. © 2018 IOP Publishing Ltd.
Registro:
| Documento: | Artículo |
| Título: | Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 |
| Autor: | Graf, M.; Di Napoli, S.; Barral, M.A.; Saleh Medina, L.M.; Negri, R.M.; Sepliarsky, M.; Llois, A.M. |
| Filiación: | Instituto de Fisica Rosario (CONICET-UNR), Rosario, Argentina Instituto de Nanociencia y Nanotecnologia (INN CNEA-CONICET), Buenos Aires, Argentina Departamento de Fisica de la Materia Condensada, GIyA-CNEA, Avenida General Paz 1499, San Martin, Pcia. de Buenos Aires, 1650, Argentina Instituto de Quimica Fisica de Materiales, Ambiente y Energia (INQUIMAE), Departamento de Quimica Inorgánica, Analitica y Quimica Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina |
| Palabras clave: | ab initio calculations; BiFeO3; phase transition; Y doping; Bismuth compounds; Calculations; Doping (additives); Iron compounds; Magnetic moments; Phase transitions; Ab initio calculations; BiFeO3; Electric polarization; Electronic and magnetic properties; Ferromagnetic response; Morphotropic phase boundaries; Structural transitions; Y-Doping; Yttrium compounds |
| Año: | 2018 |
| Volumen: | 30 |
| Número: | 28 |
| DOI: | http://dx.doi.org/10.1088/1361-648X/aac74f |
| Título revista: | Journal of Physics Condensed Matter |
| Título revista abreviado: | J Phys Condens Matter |
| ISSN: | 09538984 |
| CODEN: | JCOME |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09538984_v30_n28_p_Graf |
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Citas:
---------- APA ----------
Graf, M., Di Napoli, S., Barral, M.A., Saleh Medina, L.M., Negri, R.M., Sepliarsky, M. & Llois, A.M. (2018) . Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3. Journal of Physics Condensed Matter, 30(28).http://dx.doi.org/10.1088/1361-648X/aac74f
---------- CHICAGO ----------
Graf, M., Di Napoli, S., Barral, M.A., Saleh Medina, L.M., Negri, R.M., Sepliarsky, M., et al. "Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3" . Journal of Physics Condensed Matter 30, no. 28 (2018).http://dx.doi.org/10.1088/1361-648X/aac74f
---------- MLA ----------
Graf, M., Di Napoli, S., Barral, M.A., Saleh Medina, L.M., Negri, R.M., Sepliarsky, M., et al. "Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3" . Journal of Physics Condensed Matter, vol. 30, no. 28, 2018.http://dx.doi.org/10.1088/1361-648X/aac74f
---------- VANCOUVER ----------
Graf, M., Di Napoli, S., Barral, M.A., Saleh Medina, L.M., Negri, R.M., Sepliarsky, M., et al. Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3. J Phys Condens Matter. 2018;30(28).http://dx.doi.org/10.1088/1361-648X/aac74f
