相关论文: Superlattice-induced ferroelectricity in charge-or…
Multiferroic materials have attracted great interests but are rare in nature. In many transitional metal oxides, charge ordering and magnetic ordering coexist, so that a method of engineering charge-ordered materials into ferroelectric…
The structure and properties of the 1:1 superlattice of LaVO$_{3}$ and SrVO$_{3}$ are investigated with a first-principles density-functional-theory-plus-$U$ (DFT+$U$) method. The lowest energy states are antiferromagnetic charge-ordered…
We carry out first-principles density-functional-theory calculations to elucidate the polarization switching mechanism in charge-ordering-induced ferroelectrics based on the prototypical case of the (SrVO$_3$)$_1$(LaVO$_3$)$_1$…
In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a…
Heterostructured material systems devoid of ferroic components are presumed not to display ordering associated with ferroelectricity. In heterostructures composed of transition metal oxides, however, the disruption introduced by an…
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…
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
Electronic ferroelectricity from charge ordering (CO) is currently a significant issue that has been extensively investigated in the charge/spin frustrated LuFe2O4 system. Chemical substitution and structural layer intercalation have been…
Trirutile-type LiFe$_2$F$_6$ is a charge-ordered material with Fe$^{2+}$/Fe$^{3+}$ configuration. Here its physical properties, including magnetism, electronic structure, phase transition, and charge ordering, are studied theoretically. On…
Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a…
Large electron-electron Coulomb-interactions in correlated systems can lead to a periodic arrangement of localized electrons, the so called "charge-order". The latter is here proposed as a driving force behind ferroelectricity in iron…
High-resolution thermal expansion measurements have been performed for exploring the mysterious "structureless transition" in (TMTTF)$_{2}$X (X = PF$_{6}$ and AsF$_{6}$), where charge ordering at $T_{CO}$ coincides with the onset of…
Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switching. However, the list of known charge-order-induced…
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…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…
Materials with coexisting and coupled ferroelectric and magnetic orders are rare. Here we show, using density functional theory calculations, that inducing Fe$_\mathrm{La}$ antisites into non-ferroelectric and antiferromagnetic LaFeO$_3$…
Interfaces in oxide heterostructures always provide a fertile ground for emergent properties. Charge transfer from a high energy band to a low energy opponent is naturally expected, as occurring in semiconductor $p$-$n$ junctions. In this…
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)$_6$]…
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…