Related papers: First principles based atomistic modeling of phase…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…
Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here we develop and use an unsupervised machine learning workflow within a framework of first-principles-based…
An argument that relaxor ferroelectricity in the isovalent alloy $\mathrm {Ba(Zr}_{1-x}\mathrm{Ti}_{x})\mathrm{O}_3$ can be understood as an induced moment soft pseudo-spin glass on the B-ions of the $\mathrm{ABO}_{3}$ matrix is extended to…
We propose a model for the non-Fermi behavior in the proximity of the quantum phase transition induced by the strong polarization of the electrons due to local magnetic moments. The self - consistent Renormalization - Group methods have…
The existence of polar nanoregions is the most important characteristic of ferroelectric relaxors, however, the size determination and dynamic of PNRs remains uncertain. We reveal a re-entrant relaxor behavior and ferroelectric-paraelectric…
High energy x-ray diffraction measurements on Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystals show that the system does not have a rhombohedral symmetry at room temperature as previously believed. The new phase (X) in the bulk of the…
Dielectric, anelastic and ^139La NMR relaxation measurements have been made on the relaxor ferroelectric Pb(1-3x/2)La(x)Zr(0.2)Ti(0.8)O(3) (PLZT) with x = 0.22. The dielectric susceptibility exihibits the frequency dispersive maximum due to…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
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…
A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding extension of the Wertheim's first-order thermodynamic perturbation theory (TPT1) for the system of associating chain…
We have studied the dynamical thermal effects on the protected end states of a topological insula- tor (TI) when it is considered as an open quantum system in interaction with a noisy environment at a certain temperature T . As a result, we…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
The temperature dependence of the superlattice reflections: a) F spots and b) alpha spots in a lead magnesium niobate (PMN) single crystals containing 0% and 6% of PbTiO3 (PT) has been studied using synchrotron x-ray scattering techniques.…
Inelastic neutron scattering measurements of the relaxor ferroelectric PbMg$_{1 / 3}$Nb$_{2 / 3}$O$_{3}$ (PMN) in the temperature range 490~K$<$T$<$880~K directly observe the soft mode (SM) associated with the Curie-Weiss behavior of the…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
We investigate nuclear pasta structures at high temperatures in the framework of relativistic mean field model with Thomas-Fermi approximation. Typical pasta structures (droplet, rod, slab, tube, and bubble) are obtained, which form various…
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to…