Ferroelectricity in corundum derivatives

Abstract

The search for new ferroelectric (FE) materials holds promise for broadening our understanding of FE mechanisms and extending the range of application of FE materials. Here we investigate a class of ABO3 and A2BB'O6 materials that can be derived from the X2O3 corundum structure by mixing two or three ordered cations on the X site. Most such corundum derivatives have a polar structure, but it is unclear whether the polarization is reversible, which is a requirement for a FE material. In this paper, we propose a method to study the FE reversal path of materials in the corundum derivative family. We first categorize the corundum derivatives into four classes and show that only two of these allow for the possibility of FE reversal. We then calculate the energy profile and energy barrier of the FE reversal path using first-principles density functional methods with a structural constraint. Furthermore, we identify several empirical measures that can provide a rule of thumb for estimating the energy barriers. Finally, the conditions under which the magnetic ordering is compatible with ferroelectricity are determined. These results lead us to predict several potentially new FE materials.

arXiv comment7 pages, 6 figures

References in corpus (11)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Multiferroicity, The coupling between magnetic and polarization
• Turning ABO${}_3$ antiferroelectrics into ferroelectrics: Design rules for practical rotation-driven ferroelectricity in double perovskites and A${}_3$B${}_2$O${}_7$ Ruddlesden-Popper compounds
• Ferroelectrically induced weak-ferromagnetism in a single-phase multiferroic by design
• Comparison of the Electronic Structures and Energetics of Ferroelectric LiNbO3 and LiTaO3
• Predicting a Ferrimagnetic Phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling
• Exceptionally large room-temperature ferroelectric polarization in the novel PbNiO3 multiferroic oxide
• Mechanisms and origin of multiferroicity
• Magnetic order near 270 K in mineral and synthetic Mn${}_2$FeSbO${}_6$ ilmenite
• Novel magneto-electric multiferroics from first-principles

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