Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study.

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ID: 19328
2019
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Abstract
While bismuth ferrite BiFeO (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/cm is predicted in the uniformly doped BiLaFeO. 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.
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ghosh2019electronicscientific Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ghosh, Ayana;Trujillo, Dennis P;Choi, Hongchul;Nakhmanson, S M;Alpay, S Pamir;Zhu, Jian-Xin;
Journal Scientific reports
Year 2019
DOI
10.1038/s41598-018-37339-3
URL
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