相关论文: Multiferroicity and hydrogen-bond ordering in (C2H…
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…
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab-initio molecular dynamics. We…
In metal-organic-framework (MOF) perovskites, both magnetic and ferroelectric orderings can be readily realized by compounding spin and charge degrees of freedom. The hydrogen bonds that bridge the magnetic framework and organic molecules…
Ferroelectric control of altermagnetism in momentum space has been studied widely, while the control of magnetism in real space of altermagnets are still rare. We present a design rule to identify multiferroicity in n=2 Ruddlesden-Popper…
Non-chiral liquid crystals (LCs) exhibiting ferroelectricity, distinguished by their dynamic responsiveness to external stimuli and high spontaneous polarization, provide renewed impetus for research into this area of soft matter and open…
We report a neutron diffraction study of the multiferroic mechanism in (ND4)2FeCl5D2O, a molecular compound that exhibits magnetically induced ferroelectricity. This material exhibits two successive magnetic transitions on cooling: a…
Interfacing complex oxides in atomically engineered layered structures can give rise to a wealth of exceptional electronic and magnetic properties that surpass those of the individual building blocks. Herein, we demonstrate a ferromagnetic…
We study the structural, ferroelectric, and magnetic properties of the potentially multiferroic Aurivillius phase material Bi$_5$FeTi$_3$O$_{15}$ using first principles electronic structure calculations. Calculations are performed both with…
We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…
Here we have experimentally demonstrated spin-correlation-driven ferroelectric quantum criticality in a prototype quantum spin-liquid system, Ba3CuSb2O9, a quantum phenomenon rarely observed. The dielectric constant follows a clear T2…
Ferroelectricity is usually found in compound materials composed by different elements. Here, based on first-principles calculations, we reveal the first example of spontaneous electrical polarization and ferroelectricity in stable…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
Materials with a coexistence of magnetic and ferroelectric order (i.e., multiferroics) provide an efficient route for the control of magnetism by electric fields. Unfortunately, a long-sought room temperature multiferroic with strongly…
Most ferroelectric crystals have their own set of unique characteristics and ammonium sulfate (NH$_4$)$_2$SO$_4$ is no exception. We report on two previously unidentified features in ammonium sulfate: 1) that there are at least two…
The Haldane spin-chain (S=1) insulating compound, Sm2BaNiO5, which has been proposed to order antiferromagnetically around (T_N=) 55 K, was investigated for its complex dielectric permittivity, magnetodielectric and pyrocurrent behavior as…
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…
Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferroic material MnI$_2$. The exchange interactions among local moments on Mn are…
From lithium-ion batteries to high-temperature superconductors, oxide materials have been widely used in electronic devices. However, demands of future technologies require materials beyond oxides, as anion chemistries distinct from oxygen…
Multiferroics are compounds in which at least two ferroic orders coexist - typically (anti)ferromagnetism and ferroelectricity. While magnetic order can arise in both insulating and conducting compounds, ferroelectricity is in principle not…
Double perovskite compounds containing 5d transition metal elements have been extensively studied as platforms for multipolar order phenomena stemming from spin-orbit-entangled 5d electrons. In this study, we examine the interplay between…