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

Ayana Ghosh; Dennis P. Trujillo; Hongchul Choi; S. M. Nakhmanson; S. Pamir Alpay; Jian Xin Zhu

doi:10.1038/s41598-018-37339-3

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

Ayana Ghosh, Dennis P. Trujillo, Hongchul Choi, S. M. Nakhmanson, S. Pamir Alpay, Jian Xin Zhu

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Abstract

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.

Original language	English
Article number	194
Journal	Scientific Reports
Volume	9
Issue number	1
DOIs	https://doi.org/10.1038/s41598-018-37339-3
State	Published - Dec 1 2019
Externally published	Yes

Funding

Ayana Ghosh acknowledges the support of the Student Program at Los Alamos National Laboratory (LANL). This work was supported by the U.S. DOE Contract No. DE-AC52-06NA25396 through the LANL LDRD Program Code XWFL (A.G.) and the U.S. DOE BES Program Code E3B5 (J.-X.Z.). The work was in part supported by the Center for Integrated Nanotechnologies, a DOE BES user facility. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is managed by Triad National Security, LLC for the U.S. DOE NNSA under Contract No. 89233218CNA000001. The authors acknowledge Dr. Sebastian E. Reyes-Lillo for his helpful discussion on polarization calculations in ferroelectrics.

Funders	Funder number
DOE BES
DOE NNSA	89233218CNA000001
LANL LDRD
U.S. DOE	DE-AC52-06NA25396
U.S. DOE BES
Los Alamos National Laboratory
Center for Integrated Nanotechnologies

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title = "Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study",

abstract = "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.",

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T2 - A First-Principles Study

AU - Ghosh, Ayana

AU - Trujillo, Dennis P.

AU - Choi, Hongchul

AU - Nakhmanson, S. M.

AU - Alpay, S. Pamir

AU - Zhu, Jian Xin

PY - 2019/12/1

Y1 - 2019/12/1

N2 - 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.

AB - 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.

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

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