期刊
PHYSICAL REVIEW B
卷 79, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.205119
关键词
ab initio calculations; antiferromagnetic materials; barium compounds; bonds (chemical); density functional theory; ferroelectricity; ground states
资金
- NSF [DMR-0605852, DMR04-09848]
- NDSEG
- Department of Advanced Materials, University of Tokyo, Kashiwanoha
- NNIN [44771-7475]
- SGI Altix COBALT system at the National Center for Supercomputing Applications [TG-DMR-050002S]
Using first-principles density-functional theory we predict a ferroelectric ground state-driven by the off-centering of the magnetic Mn4+ ion-in perovskite-structure BaMnO3. Our finding is surprising since the competition between energy-lowering covalent bond formation and energy-raising Coulombic repulsions usually only favors off-centering on the perovskite B site for nonmagnetic d(0) ions. We explain this tendency for ferroelectric off-centering by analyzing the changes in electronic structure between the centrosymmetric and polar states and by calculating the Born effective charges; we find anomalously large values for Mn and O consistent with our calculated polarization of 12.8 mu C/cm(2). Finally, we suggest possible routes by which the perovskite phase may be stabilized over the usual hexagonal phase to enable a practical realization of a single-phase multiferroic.
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