Related papers: Ferroelectric Phase Transitions from First Princip…
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…
Low temperature properties of BaZrO3 are revealed by combining experimental techniques (X-ray diffraction, neutron scattering and dielectric measurements) with theoretical first-principles-based methods (total energy and linear response…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
We investigate the temperature evolution of the structural parameters of potential ferrotoroidic LiFeSi2O6 compound across structural and magnetic phase transitions. The structural transition (TS)is around 220K and the paramagnetic to…
We show how to construct Landau-like free energy potentials using a machine-learning approach. For concreteness, we focus on perovskite oxide PbTiO$_{3}$. We work with a training set obtained from Monte Carlo simulations based on an…
The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of…
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memory devices. So far the main focus of research has been on…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…
Using Monte Carlo simulations, we study thermal and critical properties of two systems, in which domain walls and so-called $Z_2$-vortices as topological defects are presented. The main model is a lattice version of the $O(3)$ principal…
A first-principles investigation of cubic-BaRuO$_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic…
Accurately predicting the Curie temperature ($T_c$) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below experimental values. In this work, we investigate the origin of…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
The synthesis, structural, magnetic, thermal and transport properties are reported for polycrystalline PrIr3. At room temperature PrIr3 displays the rhombohedral space group R-3m and a PuNi3- type structure. At around 70 K a phase…
We have investigated the out-of-plane lattice relaxation related to the ferroelectric transitions in epitaxial BaTiO$_3$ (BTO) films using synchrotron X-ray diffraction. Under either compressive strain or tensile strain, there is evidence…
The three primary ferroics, namely ferromagnets, ferroelectrics and ferroelastics exhibit corresponding large (or even giant) magnetocaloric,electrocaloric and elastocaloric effects when a phase transition is induced by the application of…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
We report from first-principles-based atomistic simulations that ferroelectricity can be sustained in PbTiO3 nanoparticles of only a few lattice constants in size as a result of a toroidal ordering. We found that size-induced topological…
We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem with quantum mechanical treatment of the ions through solution of…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…
A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…