First-principles investigation of the magnetoelectric properties of Ba${}_7$Mn${}_4$O${}_{15}$

Abstract

Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations we study the ground state magnetic behaviour of Ba${}_7$Mn${}_4$O${}_{15}$ which has been classified as a type-II multiferroic in recent experiments. Our constrained moment calculations with the proposed experimental magnetic structure shows the spontaneous emergence of a polar mode giving rise to an electrical polarisation comparable to other known type-II multiferroics. When the constraints on the magnetic moments are removed, the spins self-consistently relax into a canted antiferromagnetic ground state configuration where two magnetic modes transforming as distinct irreducible representations coexist. While the dominant magnetic mode matches well with the previous experimental observations, the second mode is found to possess a different character resulting in a non-polar ground state. Interestingly, the non-polar magnetic ground state exhibits a significantly strong linear magnetoelectric coupling comparable to the well-known multiferroic BiFeO${}_3$, suggesting strategies to design new linear magnetoelectrics.

References in corpus (9)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Phonons and related properties of extended systems from density-functional perturbation theory
• First-principles approach to lattice-mediated magnetoelectric effects
• Magnetoelectric response of multiferroic BiFeO3 and related materials
• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Linear Magnetoelectric Effect by Orbital Magnetism
• Magnetism, spin texture and in-gap states: Atomic specialization at the surface of oxygen-deficient SrTiO${}_3$
• Effect of oxygen vacancy on structural, electronic and magnetic properties of La-based oxide interfaces

Cited by in corpus (2)

• Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations
• Prediction of Room Temperature Electric Field Reversal of Magnetization in the Family of $A_4{B}_3{\mathrm{O}}_9$ Layered Oxides