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- W2572490260 abstract "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." @default.
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- W2572490260 date "2016-12-01" @default.
- W2572490260 modified "2023-10-18" @default.
- W2572490260 title "Oxygen vacancy effects on double perovskite Bi <sub>2</sub> FeMnO <sub>6</sub> : A first-principles study" @default.
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- W2572490260 doi "https://doi.org/10.1209/0295-5075/116/57002" @default.
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