Journal
PHYSICAL REVIEW B
Volume 83, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.174433
Keywords
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Funding
- Deutsche Forschungsgemeinschaft [Sonderforschungsbereich 608]
- Fudan University
- National Science Foundation ofChina [11004195]
- Special Funds for Major State Basic Research Project of China (973) [2007CB925004]
- Chinese Academy of Sciences [KJCX2-YW-W07]
- Hefei Institutes of Physical Science, Chinese Academy of Sciences
- [HKUST3/CRF/09]
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Using configuration-state-constrained electronic structure calculations based on the generalized gradient approximation plus Hubbard U method, we sought the origin of the giant tetragonal ferroelectric distortion in the ambient phase of the potentially multiferroic material BiCoO3 and identified the nature of the pressure-induced spin-state transition. Our results show that a strong Bi-O covalency drives the giant ferroelectric distortion, which is further stabilized by an xy-type orbital ordering of the high-spin (HS) Co3+ ions. For the orthorhombic phase under 5.8 GPa, we find that a mixed HS and low-spin (LS) state is more stable than both LS and intermediate-spin (IS) states, and that the former accounts well for the available experimental results. Thus, we identify that the pressure-induced spin-state transition is via a mixed HS-LS state, and we predict that the HS-LS transition would be complete upon a large volume decrease of about 20%.
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