相关论文: Structural and effective charge determination for …

Ferroelectric-based photovoltaics have shown great promise as a source of renewable energy, thanks to their in-built charge separation capability, yet their efficiency is often limited by low charge carrier mobilities. In this work, we…

The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…

We clarify the nature of hafnia as a proper ferroelectric and show that there is a shallow double well involving a single soft polar mode as in well-known classic ferroelectrics. Using symmetry analysis, density-functional theory (DFT)…

Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…

The polarization of a material and its response to applied electric and magnetic fields are key solid-state properties with a long history in insulators, although a satisfactory theory required new concepts such as Berry-phase gauge fields.…

Group-IV monochalcogenides have attracted much attention due to their potential of ferroelectric and multiferroic properties. Recently, centrosymmetric gamma-phase GeSe in a double-layer honeycomb lattice has been theoretically predicted,…

We study charge fractionalization in bilayer graphene which is intimately related to its zero modes. In the unbiased case, the valley zero modes occur in pairs rendering it unsuitable for charge fractionalization. A bias plays the role of a…

Using the density functional theory calculations, we studied the ferroelectric, electrical and optical properties of series of bias-controllable endohedral fullerenes (TM@C28, TM= Ti-Ni). The important finding is that Cr@C28 has a large…

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…

Polar chiral structures have recently attracted much interest within the scientific community, as they pave the way towards innovative device concepts similar to the developments achieved in nanomagnetism. Despite the growing interest, many…

Two-dimensional ferroelectrics with robust polarization offer promising opportunities for non-volatile memory, field-effect transistors, and optoelectronic devices. However, the impact of lattice deformation on polarization and photoinduced…

Van der Waals "sliding" ferroelectric bilayers, whose electric polarization is locked to the interlayer alignment, show promise for future non-volatile memory and other nanoelectronic devices. These applications require a fuller…

Ferroelectric nematic (NF) liquid crystals combine liquid-like fluidity and orientational order of conventional nematics with macroscopic electric polarization comparable in magnitude to solid state ferroelectric materials. Here, we present…

We extend an efficient homogenization procedure based on a Haydock representation of the microscopic wave operator for the calculation of the macroscopic dielectric response of a periodic composite to the case of an arbitrary number 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…

In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…

Topological polar textures in ferroelectrics have attracted significant interest for their potential for energy-efficient and high-density data storage and processing. Among these, polar merons and antimerons are predicted in strained and…

We report two series of structures representing two types of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$. We model the domain structures with different width by density functional theory calculations. The…

Piezoelectric fluoropolymers convert mechanical energy to electricity and are ideal for sustainably providing power to electronic devices. To convert mechanical energy, a net polarization must be induced in the fluoropolymer, which is…

We find, with the use of first-principles calculations, that a single-atom-thick boron-nitride (BN) sheet exhibits an unusual nonlinear electromechanical effect: it becomes macroscopically polarized when bent out-of-plane. The direction of…