相关论文: Electrostatic engineering of strained ferroelectri…

The theories of flexoelectricity and that of nonlocal elasticity are closely related, and are often considered together when modeling strain-gradient effects in solids. Here I show, based on a first-principles lattice-dynamical analysis,…

Antiferroelectrics are promising materials for high energy density capacitors and the search for environmentally-friendly and efficient systems is actively pursued. An elegant strategy to create and design new (anti)ferroic system relies on…

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…

In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…

Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…

We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…

We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…

Abstract: In this paper we show that experimentally realizable apparently piezoelectric thin-film super-lattices can be created from non-piezoelectric materials provided an odd-order (e.g. trilayer) stacking sequence is used. The…

The emergence of altermagnets establishes a new paradigm for multiferroics. Unlike conventional multiferroics relying on direct magnetoelectric coupling, multiferroic altermagnets host a crystal-symmetry-mediated magnetoelectric interaction…

The phase-transition sequence of a ferroelectric perovskite such as BaTiO_3 can be simulated by computing the statistical mechanics of a first-principles derived effective Hamiltonian [Zhong, Vanderbilt and Rabe, Phys. Rev. Lett. 73, 1861…

Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…

Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…

Remarkable exploitation of valence and lattice mismatch in epitaxial ferroelectric heterostructures generates physical effects not classically expected for perovskite oxides, such as 2D electron gas and polar skyrmions. However the…

Phonon spectra of the paraelectric phase, structure and distribution of polarization in the polar ground state, and energies of ferroelectrically and antiferroelectrically ordered phases were calculated for stress-free…

Ferroelasticity describes a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional…

This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…

We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice…

Interaction between dipoles often emerges intriguing physical phenomena, such as exchange bias in the magnetic heterostructures and magnetoelectric effect in multiferroics, which lead to advances in multifunctional heterostructures.…

Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…