Related papers: Engineering charge ordering into multiferroicity
X-ray scattering by multiferroic LuFe2O4 is reported. Below 320 K, superstructure reflections indicate an incommensurate charge order with propagation close to (1/3,1/3,3/2). The corresponding charge configuration, also found by electronic…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…
The question of how ferroelectric polarization is coupled to magnetism in magnetoelectric multiferroics, in which both types of order are simultaneously present, is of considerable scientific and practical interest. A recent Letter…
Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…
Multiferroics have received intense attention due to their great application potential in multi-state information storage devices and new types of sensors. Coupling among ferroic orders such as ferroelectricity, (anti-)ferromagnetism,…
A major challenge in the development of quantum technologies is to induce additional types of ferroic orders into materials that exhibit other useful quantum properties. Various techniques have been applied to this end, such as elastically…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
We examine the electronic properties of newly discovered "ferroelectric" metal LiOsO$_3$ combining density-functional and dynamical mean-field theories. We show that the material is close to a Mott transition and that electronic…
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and…
Ferroic orders describe spontaneous polarization of spin, charge, and lattice degrees of freedom in materials. Materials featuring multiple ferroic orders, known as multiferroics, play important roles in multi-functional electrical and…
Cross-coupling of ordering parameters in multiferroic materials by multiple external stimuli other than electric field and magnetic field is highly desirable from both practical application and fundamental study points of view. Recently,…
We investigate the electronic structure and the ferroelectric properties of the recently discovered multiferroic ScFeO$_3$ by means of ab-initio calculations. The $3d$ manifold of Fe in the half-filled configuration naturally favors an…
Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…
We consider magnetic ordering in materials with negative charge transfer energy, such as iron perovskite oxides. We show that for a large weight of oxygen holes in conduction bands, the double exchange mechanism favors a helicoidal rather…
The coexistence and coupling of ferroelasticity and magnetic ordering in a single material offers a great opportunity to realize novel devices with multiple tuning knobs. Complex oxides are a particularly promising class of materials to…
Using a combination of Density Functional Theory, mean-field analysis and exact diagonalization calculations we reveal the emergence of a dimerized charge ordered state in TMTTF$_2$-PF$_6$ organic crystal. The interplay between charge and…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Discovering materials that display a linear magnetoelectric effect at room temperature is challenge. Such materials could facilitate novel devices based on the electric-field control of magnetism. Here we present simple, chemically…