Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3
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 transitio...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09538984_v30_n28_p_Graf |
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todo:paper_09538984_v30_n28_p_Graf2023-10-03T15:51:32Z Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 Graf, M. Di Napoli, S. Barral, M.A. Saleh Medina, L.M. Negri, R.M. Sepliarsky, M. Llois, A.M. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09538984_v30_n28_p_Graf |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Graf, M. Di Napoli, S. Barral, M.A. Saleh Medina, L.M. Negri, R.M. Sepliarsky, M. Llois, A.M. |
| author_facet |
Graf, M. Di Napoli, S. Barral, M.A. Saleh Medina, L.M. Negri, R.M. Sepliarsky, M. Llois, A.M. |
| author_sort |
Graf, M. |
| title |
Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 |
| title_short |
Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 |
| title_full |
Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 |
| title_fullStr |
Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 |
| title_full_unstemmed |
Rhombohedral R3c to orthorhombic Pnma phase transition induced by Y-doping in BiFeO3 |
| title_sort |
rhombohedral r3c to orthorhombic pnma phase transition induced by y-doping in bifeo3 |
| url |
http://hdl.handle.net/20.500.12110/paper_09538984_v30_n28_p_Graf |
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