Related papers: Generalized Cubic Model for BaTiO$_3$-like Ferroel…
The nature of the "forbidden" local- and long-range polar order in nominally nonpolar paraelectric phases of ferroelectric materials has been an open question since the discovery of ferroelectricity in oxide perovskites (ABO3). A currently…
The mean field theory is revisited in the classical and quantum mechanical limits. Taking into account the boundary conditions at the phase transition and the third law of the thermodynamics the physical properties of the ordered and…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
Fluctuating orders in solids are generally considered high-temperature precursors of broken symmetry phases. However, in some cases these fluctuations persist to zero temperature and prevent the emergence of long-range order, as for example…
In this work, we report a massively parallel and time domain implementation of the 3D phase field model that can reach beyond micron scale and consider for arbitrary electrical and mechanical boundary conditions. The first part of the paper…
\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO$_3$. On one hand, the macroscopic…
We study the finite temperature properties of the extended Bose-Hubbard model on a cubic lattice. This model exhibits the so-called supersolid state. To start with, we investigate ordering processes by quantum Monte Carlo simulations, and…
We investigate a system of harmonically coupled identical nonlinear constituents subject to noise in different spatial arrangements. For global coupling we find for infinitely many constituents the coexistence of several ergodic components…
High energy x-ray diffraction is used to investigate the bulk oxygen ordering properties of YBa_2Cu_3O_{6+x}. Superstructures of Cu-O chains aligned along the b axis and ordered with periodicity ma, along the a axis have been observed. For…
We study $\Gamma_3$ quadrupole orders in a face-centered cubic lattice. The $\Gamma_3$ quadrupole moments under cubic symmetry possess a unique cubic invariant in their free energy in the uniform ($q=0$) sector and the triple-q sector for…
I review the principal theories that have been proposed for the superconducting phases of UPt$_3$. The detailed H-T phase diagram places constraints on any theory for the multiple superconducting phases. I comment on the limitations of the…
SrTiO$_3$ is a unique example of a system which exhibits both quantum paraelectricity and superconductivity. Thus, it is expected that the superconducting state is closely related to the intrinsic ferroelectric instability. Indeed, recent…
We use a mapping of the multiband Hubbard model for $CuO_{3}$ chains in $RBa_{2}Cu_{3}0_{6+x}$ (R=Y or a rare earth) onto a $t-J$ model and the description of the charge dynamics of the latter in terms pf s spinless model, to study the…
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown…
We introduce a family of two-dimensional lattice models of quasicrystals, using a range of square hard cores together with a soft interaction based on an aperiodic tiling set. Along a low temperature isotherm we find, by Monte Carlo…
We demonstrate how the quantum paraelectric ground state of SrTiO$_3$ can be accessed via a microscopic $ab~initio$ approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the…
A parameterized effective Hamiltonian approach is used to investigate KTaO$_3$. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectric is well reproduced by this approach, once quantum effects…
Ferroelectric films usually have phase states and physical properties very different from those of bulk ferroelectrics. Here we propose free-standing ferroelectric-elastic multilayers as a bridge between these two material systems. Using a…
The symmetry properties, order parameters, and magnetoelectric phase diagrams of multiferroics are discussed. After brief reviews of Ni$_3$V$_2$O$_8$, TbMnO$_3$, and RbFe(MoO$_4$)$_2$, we present a detailed analysis of RMn$_2$O$_5$ (with…
We report modifications of the ferroelectric and electrocaloric properties of BaTiO$_3$ by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics simulations with a simple model for defects. We find that…