Open AccessSearch for ferroelectricity in fluoroperovskites: comparison between LiNiF3 and NaNiF3
Author(s) -
A. C. Garcia-Castro,
Jorge Quintero,
Aldo H. Romero
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1247/1/012045
Subject(s) - ferroelectricity , instability , antiferromagnetism , polar , condensed matter physics , symmetry (geometry) , materials science , function (biology) , type (biology) , physics , mathematics , quantum mechanics , geology , geometry , optoelectronics , paleontology , dielectric , evolutionary biology , biology
Employing first-principles calculations, we have investigated the possible existence of the ferroelectric instability in the G -type antiferromagnetic NaNiF 3 and LiNiF 3 fluoroperovskites. The behavior of the unstable modes, at the cubic high-symmetry structure, is studied as a function of pressure. This study shows the vibrational landscape and define the conditions to drive the ferroelectricity in these materials, where the A -site dominates the polar instabilities.