First-principles study on the stability and magnetoelectric properties of multiferroic materials XTiO3 (X = Mn, Fe, Co, Ni)
| العنوان: | First-principles study on the stability and magnetoelectric properties of multiferroic materials XTiO3 (X = Mn, Fe, Co, Ni) |
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| المؤلفون: | Di Gu, Xing-Yuan Chen, Tianshu Lai, Wei-Ling Zhu, Guo-Xia Lai, Yu-Jun Zhao |
| المصدر: | International Journal of Modern Physics B. 32:1850105 |
| بيانات النشر: | World Scientific Pub Co Pte Lt, 2018. |
| سنة النشر: | 2018 |
| مصطلحات موضوعية: | Materials science, Thermodynamic equilibrium, Thermodynamics, Statistical and Nonlinear Physics, 02 engineering and technology, Electronic structure, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, Ferroelectricity, Transition metal, 0103 physical sciences, Chemical stability, Multiferroics, 010306 general physics, 0210 nano-technology, Dispersion (chemistry), Phase diagram |
| الوصف: | The XTiO3 (X = Mn, Fe, Co and Ni) materials with R3c structure could be grown under critical conditions based on first-principles calculations and thermodynamic stability analysis. FeTiO3 and MnTiO3 could be synthesized relatively easily under metal-rich and O-poor conditions, while NiTiO3 could be stable under Ni-rich, O-rich and Ti-poor conditions. The predicted R3c CoTiO3 under thermodynamic equilibrium conditions is suggested to be synthesized under Co-rich, O-rich and Ti-poor conditions, but the calculated phonon dispersion indicates R3c CoTiO3 becomes unstable under the dynamical conditions. The ferroelectric behavior in the XTiO3 (X = Mn, Fe, Co and Ni) system could be dominated by the Ti ion with d0 state and the strong hybridization between Ti and O, while the magnetic property is mainly caused by the contribution of 3d transition metal. |
| تدمد: | 1793-6578 0217-9792 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::12b91b098eb4bedada0a63810f1ee74a https://doi.org/10.1142/s0217979218501059 |
| رقم الأكسشن: | edsair.doi...........12b91b098eb4bedada0a63810f1ee74a |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 17936578 02179792 |
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