Related papers: A Self-Consistent Computational Framework for Disp…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
Ultra-dense domain walls are increasingly important for many devices but their microscopic properties are so far not fully understood. Here we use molecular dynamic simulations to study the domain wall stability in the prototypical…
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to…
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…
Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the…
Temperature measurements of dielectric permittivity are performed for nonstoichiometric ferroelectric lead germanate Pb$_{4.95}$Ge$_3$O$_{11}$ and multiferroic solid solution [N(C$_2$H$_5$)$_4$]$_2$CoClBr$_3$. Unlike the heat capacity data,…
SrTiO$_{3}$ undergoes a cubic-to-tetragonal phase transition at 105K. This antiferrodistortive transition is believed to be in competition with incipient ferroelectricity. Substituting strontium by isovalent calcium induces a ferroelectric…
We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high- symmetry positions. However, upon cooling the DW…
A paramagnetic-ferromagnetic quantum phase transition is known to occur at zero temperature in a two-dimensional coherently-coupled Bose mixture of dilute ultracold atomic gases provided the interspecies interaction strength is large…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Based on the earlier published theory (\textit{Nature Mat}. \textbf{18}, 223--228 (2019)), a comprehensive experimental investigation of multiferroic quantum critical behavior of (Eu,Ba,Sr)TiO$_3$ polycrystalline and single crystal samples…
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…
A general self-consistency approach allows a thorough treatment of the corrections to the mean-field approximation (MFA). The natural extension of standard MFA with the help of a cumulant expansion leads to a new point of view on the…
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…
Composition-temperature phase diagrams are crucial for designing ferroelectric materials, however predicting them accurately remains challenging due to limited phase transformation data and the constraints of conventional methods. Here, we…
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of $^{18}$O substitution on the properties of quantum paraelectric SrTiO$_3$ (STO). We find that calculations…
The temperature and transverse field dependence of the entropy and the specific heat of ferroics in the quantum paramagnetic (QPa) state is investigated using the transverse Ising model (TIM) with different spin values within mean field and…
We introduce a novel method to bootstrap crossing equations in Conformal Field Theory and apply it to finite temperature theories on $S^1\times \mathbb{R}^{d-1}$. The proposed approach does not rely on positivity constraints and does not…