相关论文: Dynamical Disorder in the Mesophase Ferroelectric …
Although (CH3)2NH2CuCl3 (MCCL) was first examined in the 1930's [1], there are open questions regarding the magnetic dimensionality and nature of the magnetic properties. MCCL is proposed to be a S=1/2 alternating ferromagnetic…
We consider consequences of local disorder in systems experiencing first order phase transitions. Such systems can be of rather different nature. For example, manganates showing gigantic magnetoelectric effect, doped antiferroelectrics or…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…
Searching the optimal doping compositions of the Y-type hexaferrite Ba2Mg2Fe12O22 remains a long-standing challenge for enhanced non-collinear magnetic transition temperature (TNC). Instead of the conventional trial-and-error approach, the…
Ferroelectric ordering, the electroclinic effect and chiral smectic C (SmC*) - smectic A (SmA*) phase transitions in thin planar ferroelectric liquid crystal (FLC) cells are studied by means of linear electrooptic and second harmonic…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
The realization of a spontaneous macroscopic ferroelectric order in fluids of anisotropic mesogens is a topic of both fundamental and technological interest. Recently, we demonstrated that a system of dipolar achiral disklike ellipsoids can…
Two-dimensional ferroelectric materials are beneficial for power-efficient memory devices and transistor applications. Here, we predict out-of-plane ferroelectricity in a new family of buckled metal oxide (MO; M: Ge, Sn, Pb) monolayers with…
There is great interest in hybrid organic-inorganic materials such as metal-organic frameworks (MOFs). The compounds [C(NH$_{2}$)$_{3}$]M(HCOO)$_{3}$, where M=Cu$^{2+}$ or Cr$^{2+}$ are Jahn-Teller (JT) active ions, are MOF with perovskite…
Starting from a Langevin formulation of a thermally perturbed nonlinear elastic model of the ferroelectric smectic-C$^*$ (SmC${*}$) liquid crystals in the presence of an electric field, this article characterizes the hitherto unexplored…
The subtle interplay of randomness and quantum fluctuations at low temperatures gives rise to a plethora of unconventional phenomena in systems ranging from quantum magnets and correlated electron materials to ultracold atomic gases.…
Spontaneous polarization is essential for ferroelectric functionality in non-centrosymmetric crystals. High-integration-density ferroelectric devices require the stabilization of ferroelectric polarization in small volumes. Here,…
Ferroelectricity observed in thin film $\mathrm{HfO_2}$, either doped with Si, Al, etc. or in the $\mathrm{Hf_{0.5}Zr_{0.5}O_2}$ form, has gained great technical significance. However, the soft mode theory faces a difficulty in explaining…
Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
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…
The successful theoretical prediction and experimental demonstration of hybrid improper ferroelectricity (HIF) provides a new pathway to couple octahedral rotations, ferroelectricity, and magnetism in complex materials. To enable…
Considering the coupling between electric polarization and crystal lattice in ferroelectrics, the authors propose a new molecular field theory. It not only includes the classical Weiss Molecular field (WMF), but also the spontaneous…
Metriplectic conditional flow matching (MCFM) learns dissipative dynamics without violating first principles. Neural surrogates often inject energy and destabilize long-horizon rollouts; MCFM instead builds the conservative-dissipative…