First Principles Studies of Multiferroic Materials

Abstract

Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for applications in the general area of spintronics. Ab-initio calculations have significantly contributed to recent progress in this area, by elucidating different mechanisms for multiferroicity and providing essential information on various compounds where these effects are manifestly at play. In particular, here we present examples of density-functional theory investigations for two main classes of materials: a) proper multiferroics (where ferroelectricity is driven by hybridization or purely structural effects), with BiFeO_3 as prototype material, and b) improper multiferroics (where ferroelectricity is driven by correlation effects and is strongly linked to electronic degrees of freedom such as spin, charge, or orbital ordering), with rare-earth manganites as prototypes.

This review-style article was published as "Scientific Highlight of the Month" in the April newsletter of the Psi-k network (www.psi-k.org)

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• Giant Ferroelectric Polarization of CaMn7O12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction
• Structure and spin dynamics of multiferroric BiFeO${}_3$
• Predicting a Ferrimagnetic Phase of Zn2FeOsO6 with Strong Magnetoelectric Coupling
• CdV2O4: A rare example of a collinear multiferroic spinel
• First-principles studies of multiferroic and magnetoelectric materials
• Phase transitions and ferroelectrics: revival and the future in the field
• Microscopic origin of large negative magneto-electric coupling in Sr${}_{1/2}$Ba${}_{1/2}$MnO${}_3$
• Advances in ab-initio theory of Multiferroics. Materials and mechanisms: modelling and understanding
• Interplay between charge-order, ferroelectricity and ferroelasticity: tungsten bronze structures as a playground for multiferroicity
• Ferroelectricity due to orbital ordering in E-type undoped rare-earth manganites
• Mechanisms and origin of multiferroicity
• Mechanism of ferroelectric instabilities in non d^0 perovskites: LaCrO_3 versus CaMnO_3
• Magnetoelectric ordering of BiFeO3 from the perspective of crystal chemistry
• Magnetic anisotropy in Li-phosphates and origin of magnetoelectricity in LiNiPO4
• Ferromagnetism and orbital order in a topological ferroelectric
• First-principles study of ferroelectricity induced by p-d hybridization in ferrimagnetic NiFe2O4
• A new symmetry-based framework for discovering minimum energy pathways
• Realizing Magnetoelectric Coupling with Hydroxide as a Knob
• Functional Approach to Electrodynamics of Media
• First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO${}_3$
• Landau theory for the phase diagram of the multiferroic Mn${}_{1-x}$(Fe,Zn,Mg)${}_x$WO${}_4$
• Designing Asymmetric Multiferroics with Strong Magnetoelectric Coupling
• Spin-Phonon Coupling, High Pressure Phase Transitions and Thermal Expansion of Multiferroic GaFeO3: A Combined First Principles and Inelastic Neutron Scattering Study
• Helicoidal magnetic structure and ferroelectric polarization in Cu3Nb2O8
• Giant Ferrimagnetism and Polarization in a Mixed Metal Perovskite Metal-Organic Framework
• Two-Dimensional Multiferroics: Ferroelasticity, Ferroelectricity, Domain Wall, and Potential Mechano-Opto-Electronic Applications
• Dynamical correlations in the electronic structure of BiFeO${}_3$, as revealed by dynamical mean field theory
• Multiferroic behavior of Aurivillius Bi4Mn3O12 from first-principles
• Effect of interfacial Cr on magnetoelectricity of Fe2/CrO2/BaTiO3(001)
• Nature of Structural Changes Near the Magnetic Ordering Temperature in Small-Ion Rare Earth Perovskites RMnO3
• Crystal chemistry search of multiferroics with the stereochemically active lone pair
• Sliding multiferrocity in van der Waals layered CrI${}_2$
• The effect of local distortions on magnetic and magnetoelectric properties of paramagnetic Pr3Ga5SiO14 langasite
• Large ferroelectric polarization in the new double perovskite NaLaMnWO${}_6$ induced by non-polar instabilities