Atomistic simulation study of the ferroelectric and paraelectric phases of the hexagonal RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) family

Publication date: Available online 9 October 2018Source: Journal of Solid State ChemistryAuthor(s): A.M. Sousa, A.F. Lima, M.V. dos S. RezendeAbstractA set of interatomic potential parameters for modeling the hexagonal manganites h-RMnO3 (R = Er, Tm, Yb, In and Sc) was developed. The structural properties in the ferroelectric (FE) phase were studied, that is, the lattice parameters, unit cell volume and interatomic distances for all manganites. The difference between the calculated and experimental lattice parameters was less than 0.5% for all members of the h-RMnO3 family. An extensive study of the chemical and hydrostatic pressure effects for h-RMnO3 was performed via atomistic simulation and compared with the experimental results and those obtained from density functional theory. Chemical pressure produces different effects depending on the R atom of the hexagonal manganite family, and the lattice parameters decrease with an increase in the hydrostatic pressure. The effects on the ferroelectric distortion of these materials under chemical and hydrostatic pressure were analyzed, and the structural properties of the h-RMnO3 family in its paraelectric (PE) phase were determined on the basis of the interatomic potential derived for the ferroelectric phase.Graphical abstractFerroelectric and paraelectric phases of the hexagonal RMnO3 (R = Er, Tm, Yb, Lu, In and Sc) family is studied through experimental and computational methods.

Source: Journal of Solid State Chemistry - October 10, 2018 Category: Chemistry Source Type: research