Volume 116, Number 5, December 2016
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||20 January 2017|
Oxygen vacancy effects on double perovskite Bi2FeMnO6: A first-principles study
1 Department of Material Science & Engineering and Institute of Material Science, University of Connecticut Storrs, CT 06269, USA
2 Center for Integrated Nanotechnologies - Los Alamos National Laboratory - Los Alamos, NM 87545, USA
3 Theoretical Division, Los Alamos National Laboratory - Los Alamos, NM 87545, USA
Received: 13 October 2016
Accepted: 3 January 2017
Double perovskite Bi2FeMnO6 (BFMO) is a potential candidate for the highly sought single-phase multiferroic system. The large orbital radius of the Bi 6s2 lone pairs is responsible for BFMO to exhibit low symmetries and spontaneous polarization, whereas B-site ordering of Mn and Fe contributes to its magnetic properties. In this work, we study both electronic correlation and oxygen vacancy effects on magnetic, electronic and optical properties of BFMO by performing first-principles simulations using density functional theory within the local spin-density approximation (LSDA) and the LSDA+U method. We have numerically demonstrated that a strong on-site Hubbard interaction is critical for the gap opening in a pristine BFMO. We have performed calculations on a supercell constructed with eight chemical formula units of BFMO, from which oxygen atoms were removed incrementally. We showed that the average magnetization decreases with the increase of oxygen vacancy concentration. From the calculated band structure and optical conductivity, an insulator-metal transition or crossover was identified with oxygen in BFMO.
PACS: 75.47.Lx – Magnetic oxides / 75.85.+t – Magnetoelectric effects, multiferroics / 75.25.-j – Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)
© EPLA, 2016
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