Die u:cris Detailansicht:
Structural and ferroelectric transitions in magnetic nickelate PbNiO3
- Autor(en)
- X. F. Hao, A. Stroppa, P. Barone, A. Filippetti, C. Franchini, S. Picozzi
- Abstrakt
Density functional calculations have been tremendously useful in
understanding the microscopic origin of multiferroicity and in
quantifying relevant properties in many multiferroics and
magnetoelectrics. Here, we focus on a relatively new and promising
compound, PbNiO3. The structural, electronic and magnetic properties of its two polymorphs, i.e. the orthorhombic structure with space group Pnma and the rhombohedral LiNbO3-type structure with space group R3c have been studied by using density functional calculations within DFT + U
and hybrid functional schemes. Our data convey an accurate description
of the pressure-induced phase transition from the rhombohedral to
orthorhombic phase at a predicted critical pressure of 5 GPa in
agreement with the measured value of 3 GPa. Both phases show the G-type
antiferromagnetic configuration as a magnetic ground state, but differ
in the spatial anisotropy associated with nearest-neighbor exchange
couplings, which is strongly weakened in the rhombohedral LiNbO3-type phase. The predicted large ferroelectric polarization of the rhombohedral phase (Hao et al 2012 Phys. Rev.
B 014116) has been re-explored and analyzed in detail using partial
density of states, Born effective charge tensors, charge density
difference, electron localization function analysis and distortion mode
analysis. The asymmetric bonding between the Pb 6s and O 2p orbitals
along the [111]-direction is responsible for the polar cationic
displacement, giving rise to a predicted large ferroelectric
polarization as high as ~ 100 μC cm−2.
- Organisation(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- Technische Universität Wien, Consiglio Nazionale delle Ricerche, Center for Computational Materials Science, CMS, Università degli Studi di Cagliari
- Journal
- New Journal of Physics
- Band
- 16
- Anzahl der Seiten
- 20
- ISSN
- 1367-2630
- DOI
- https://doi.org/10.1088/1367-2630/16/1/015030
- Publikationsdatum
- 01-2014
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
- Schlagwörter
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/feeb6d79-80d7-437c-8cfe-6992aed64411