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

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

doi:10.1038/s41598-018-37339-3

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

Journal Article · Thu Jan 17 00:00:00 EST 2019 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-018-37339-3· OSTI ID:1624443

Ghosh, Ayana ^[1]; Trujillo, Dennis P. ^[2]; Choi, Hongchul ^[3]; Nakhmanson, S. M. ^[4]; ^[4]; Zhu, Jian-Xin ^[3]

Univ. of Connecticut, Storrs, CT (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States); DOE/OSTI
Univ. of Connecticut, Storrs, CT (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Connecticut, Storrs, CT (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

OSTI ID:: 1624443

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 9; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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

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