相关论文: Ferroelectricity in corundum derivatives
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
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 first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO$_3$ (BFO), a material in which the FE order parameter coexists with anti-ferrodistortive (AFD) modes involving rotations of the O$_6$…
Standing on successful first principles predictions for new functional ferroelectric materials, a number of new ferroelectrics have been experimentally discovered. Utilizing trilinear coupling of two types of octahedron rotations, hybrid…
We review the phenomenology of coupled magnetic and electric order parameters for systems in which ferroelectric and incommensurate magnetic order occur simultaneously. We discuss the role that such materials might play in fabricating novel…
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $\alpha$-In$_2$Se$_3$, known for its…
Ferroelectric (FE) metals have been attracting attention as they possess both metallicity and ferroelectricity, the two seemingly incompatible physical properties. An important problem for both fundamental research and potential…
Organic ferroelectric materials are in demand in the growing field of environmentally friendly, lightweight electronics. Donor-Acceptor charge transfer crystals have been recently proposed as a new class of organic ferroelectrics, which may…
This study demonstrates the effectiveness of AFE-PUND, a revisited Positive Up Negative Down (PUND) protocol for characterizing antiferroelectric (AFE) materials, in analyzing $ZrO_2$ films across different thicknesses, revealing key…
Based on ab initio density functional theory, we have investigated a microscopic mechanism that leads to Fe$^{2+}_{B}$/Fe$^{3+}_{B}$ dimerization and consequent ferroelectricity in charge ordered Fe$_{3}$O$_{4}$ with $P2$ symmetry. In…
Ferroelectricity in binary oxides including hafnia and zirconia have riveted the attention of the scientific community due to highly unconventional physical mechanisms and the potential for integration of these materials into semiconductor…
We investigate tunable electric polarization and electronic structure of quasi-two-dimensional (quasi-2D) allotropes of selenium, which are formed from their constituent one-dimensional (1D) structures through an inter-chain interaction…
The direction of ferroelectric polarization is prescribed by the symmetry of the crystal structure. Therefore, rotation of the polarization direction is largely limited, despite the opportunity it offers in understanding important…
Ferroelectrics have a spontaneous electrical polarization that is arranged into domains and can be reversed by an externally applied field. This high versatility makes them useful in enabling components such as capacitors, sensors, and…
We study electron transport in composite ferroelectrics --- materials consisting of metallic grains embedded in a ferroelectric matrix. Due to its complex tunable morphology the thermodynamic properties of these materials can be essentially…
The crystal and magnetic structures of the three-leg ladder compound Fe3BO5 have been investigated by single crystal x-ray diffraction and neutron powder diffraction. Fe3BO5 contains two types of three-leg spin ladders. It shows a charge…
Ferroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first principles calculations, we characterize all different types of domain walls forming on…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
BiFeO$_3$ is the most famous multiferroic material, but it has no strong spontaneous magnetization due to its antiferromagnetism. Here we show that giant ferroelectric polarization and strong spontaneous magnetization can be both realized…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…