Related papers: Dynamic Local Distortions in Ferroelectrics
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…
Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect…
We revisit the phase diagram of BaTiO$_3$ under biaxial strain using a first principles-based effective Hamiltonian approach. We show that, in addition to the tetragonal ($c$), quasi-rhombohedral ($r$), and quasi-orthorhombic ($aa$)…
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and…
The second and third order nonlinear susceptibilities of the ferroelectric oxides LiNbO$_3$, LiTaO$_3$, and KNbO$_3$ are calculated from first principles. Two distinct methodologies are compared, one approach is based on a perturbative…
Lead halide hybrid perovskites consist of an inorganic framework hosting a molecular cation located in the interstitial space. These compounds have been extensively studied as they have been identified as promising materials for…
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO$_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of…
We analyze a one-dimensional XXZ spin chain in a disordered magnetic field. As the main probes of the system's behavior we use the sensitivity of eigenstates to adiabatic transformations, as expressed through the fidelity susceptibility, in…
The collective modes of striped phases in a quantum Hall system are computed using the time-dependent Hartree-Fock approximation. Uniform stripe phases are shown to be unstable to the formation of modulations along the stripes, so that…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
We study the ferromagnetic spin chain with both first- and second-neighbor interactions. We obtained the condition for the appearance and stability of bright and dark solitons for arbitrary wave number inside the Brillouin zone. The…
An effective Hamiltonian for the localized spins in the one-dimensional Kondo lattice model is derived via a unitary transformation involving a bosonization of delocalized conduction electrons. The effective Hamiltonian is shown to…
A transition in a spheroidal particle from the paraelectric to the ferroelectric phase as well as dynamic susceptibility are studied without approximation in the paraphase. It is assumed that the surface charge is compensated and the…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
Low-dimensional ferroelectricity and polar materials have attracted considerable attentions for their fascinating physics and potential applications. Based on first-principles calculations, here we investigate the stacking modes and polar…
In order to arrive at ultimately accurate results available with the LMTO method in the local density approximation, the stability of full-potential LMTO predictions for off-center displacements in KNbO3, as depending on the choice of basis…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
Polarization switching mechanisms in ferroelectric materials are fundamentally linked to local domain structure and presence of the structural defects, which both can act as nucleation and pinning centers and create local electrostatic and…
Relaxor ferroelectrics have been a focus of intense attention due to their anomalous dielectric characteristics, diffuse phase transitions, and strong piezoelectricity. Understanding the structure and dynamics of relaxors has been one of…
We simulate from first-principles the energetic, structural, and electronic properties of ferroelectric domains in ultrathin capacitors made of a few unit cells of BaTiO$_3$ between two metallic SrRuO$_3$ electrodes in short circuit. The…