Journal
FUNCTIONAL MATERIALS LETTERS
Volume 6, Issue 3, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S1793604713500264
Keywords
BiFeO3; phase transitions; antiferromagnetic structure; multiferroics; density functional theory
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Funding
- National Natural Science Foundation of China (NSFC) [11247230]
- Science Foundation of Northwest University [12NW12]
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First-principles calculations on BiFeO3 under low-pressure region show that the rhombohedral-monoclinic and rhombohedralorthorhombic phase transitions can be found around the critical pressure value, similar to 9 GPa. We suggest that the structure involve the combination of these three phases and change to the pure orthorhombic phase gradually as pressure is beyond the critical value. Moreover, it is a first-order structural phase transition, accompanied with antiferromagnetic - ferromagnetic transition.
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