Related papers: Polarization branches and optimization calculation…
We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…
A first-principles-derived approach is developed to study the effects of uncompensated depolarizing electric fields on the properties of Pb(Zr,Ti)O$_3$ ultrathin films for different mechanical boundary conditions. A rich variety of…
The noncollinear cycloidal magnetic order breaks the inversion symmetry in CaMn$_{7}$O$_{12}$, generating one of the largest spin-orbit driven ferroelectric polarizations measured to date. In this Letter, the microscopic origin of the…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
We develop a theory of Berry phase effect in anomalous transport in ferromagnets driven by statistical forces such as the gradient of temperature or chemical potential. Here a charge Hall current arises from the Berry phase correction to…
The article deals with a number of the existings variants of direct calculation of amplitudes of processes with polarized Dirac particles. It is shown, that all of them are special cases of one and the same mathematical scheme. The…
Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric order in incipient ferroelectrics is a topic of considerable…
We carry out first-principles calculations of the nonlinear dielectric response of short-period ferroelectric superlattices. We compute and store not only the total polarization, but also the Wannier-based polarizations of individual atomic…
When it is polarised, a cell develops an asymmetric distribution of specific molecular markers, cytoskeleton and cell membrane shape. Polarisation can occur spontaneously or be triggered by external signals, like gradients of signalling…
By proceeding from a simple non-polarized formalism, we consider in detail the polarization procedure as applied to the generating equations of the quantum antibracket algebra, in terms of the parametrized generating operator.
Under a pressure of ~150 GPa solid molecular hydrogen undergoes a phase transition accompanied by a dramatic rise in infra-red absorption in the vibron frequency range. We use the Berry's phase approach to calculate the electric…
The rotational instability of the electric polarization P during phase transformations between ferroelectric phases is of great practical interest, since it may be accompanied by extremely large values of the piezoelectric coefficient, and…
A conceptual problem of the electric-field mediated polarization correlations during a stochastic formation of polarization domain structure in ferroelectrics is addressed by using an exactly solvable stochastic model of polarization…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
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,…
The method has been developed to calculate effects of polarization not only for a atomic core in a field of valent electron, but also polarization of atom as a whole in the electron-hole formalism. A secondary quantized density matrix for…
Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
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…