Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study
| Autor: | Jian-Xin Zhu, Serge Nakhmanson, Dennis Trujillo, Hong Chul Choi, Ayana Ghosh, S. Pamir Alpay |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
0301 basic medicine
Materials science Magnetism lcsh:Medicine Article 03 medical and health sciences chemistry.chemical_compound Condensed Matter::Materials Science 0302 clinical medicine Condensed Matter::Superconductivity Physics::Atomic and Molecular Clusters Antiferromagnetism Multiferroics lcsh:Science Bismuth ferrite Multidisciplinary Magnetic moment Dopant Condensed matter physics Doping lcsh:R Ferroelectricity 030104 developmental biology chemistry lcsh:Q 030217 neurology & neurosurgery |
| Zdroj: | Scientific Reports, Vol 9, Iss 1, Pp 1-10 (2019) Scientific Reports |
| ISSN: | 2045-2322 |
| Popis: | While bismuth ferrite BiFeO3 (BFO) is a well studied multiferroic material, its electronic and magnetic properties in the presence of A-site dopants have not been explored widely. Here we report the results of a systematic study of the local electronic structure, spontaneous polarization, and magnetic properties of lanthanum (La) and strontium (Sr) doped rhombohedral bismuth ferrite within density functional theory. An enhanced ferroelectric polarization of 122.43 μC/cm2 is predicted in the uniformly doped BiLaFe2O6. We find that substitution of Sr in the A-site drives the system into a metallic state. The nature of magnetism arises mainly from the B-site Fe exhibiting a G-type antiferromagnetic ordering. Our study finds that upon dopant substitution, the local magnetic moment is decreased and its magnitude is dependent on the distance between the Fe and the dopant atom. The correlation between the local moment and the distance between the Fe and the dopant atom is discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
| Nepřihlášeným uživatelům se plný text nezobrazuje | K zobrazení výsledku je třeba se přihlásit. |