Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 28, Issue 12, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/28/12/126002
Keywords
first-principles calculation; rare-earth manganites; multiferroics; phonon modes
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Funding
- Ministry of Science and Technology of China [2011CB606405]
- National Natural Science Foundation of China [11174173]
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We have investigated the structural, electrical and magnetic properties as well as the phonon modes of hexagonal rare-earth manganites (RMnO3, R = Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm and Lu) under chemical pressure, hydrostatic pressure and epitaxial strain by first-principles calculations. The magnetic ground state of RMnO3 is found to have Gamma(4) magnetic configuration and to be stable under all considered external conditions. In contrast, the K-3 phonon mode, which is the primary order parameter and responsible for the 'improper ferroelectricity', is greatly influenced by pressure and epitaxial strain. Consequently, the electric polarization is enhanced by 56.7% when the chemical pressure increases from R = Pr to R = Lu. The hydrostatic pressure can also improve the polarization to a certain degree, e.g. by 14.7% from 0 GPa to 40 GPa in LuMnO3. Finally, the dependence of polarization on the epitaxial strain is also given, revealing that the compressive strain could promote the ferroelectricity while tensile strain will suppress it.
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