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

Journal Article · · Scientific Reports
 [1];  [1];  [2];  [3]; ORCiD logo [3];  [2]
  1. Univ. of Connecticut, Storrs, CT (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. 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.

Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
89233218CNA000001; AC52-06NA25396
OSTI ID:
1624443
Journal Information:
Scientific Reports, Vol. 9, Issue 1; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 27 works
Citation information provided by
Web of Science

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Cited By (3)

Investigation of room temperature ferromagnetism in transition metal doped BiFeO 3 journal July 2019
Density functional study of structural, electronic and magnetic properties of new half-metallic ferromagnetic double perovskite Sr 2 MnVO 6 journal August 2019
The structural origin of composition-driven magnetic transformation in BiFeO 3 -based multiferroics: a neutron diffraction study journal January 2019

Figures / Tables (8)