Related papers: First principle based phase stability in PMN-xPT
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of linear-response time-dependent density functional theory…
Piezoelectric and ferroelectric ceramics with a high Curie temperature (Tc) have attracted a growing attention owning to their applications under severe environments. In this work, phase structure, dielectric, ferroelectric and…
Solid solutions of KTaO$_{3}$ and KNbO$_{3}$ (KTN) exhibit unusual dielectric properties at ferroelectric phase transitions, which are usually associated with a Nb instability that is often explained by the large Nb dynamical charge in…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…
We measure the persistence exponent in a phase separating two-dimensional spin system with non-conserved dynamics quenched in a region with four coexisting stripe phases. The system is an Ising model with nearest neighbor,…
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…
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 structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO$_3$ have been computed from first principles using a density functional theory approach within the local spin density…
The molecular dynamics of regioregulated poly(3-hexylthiophene) P3HT is investigated using muon spin relaxation ($\mu$SR). The response of the $\mu$SR spectra to a longitudinal magnetic field ($B_{\rm LF}$, parallel to the initial muon spin…
In the first part of this paper, an approximate theory is developed for the leading order concentration dependence of the sedimentation coefficient for rod-like colloids/polymers/macromolecules. To first order in volume fraction $\phi$ of…
High-energy x-ray diffraction experiments peformed on rhombohedral (1-x)Pb(Zn1/3Nb2/3)O3-xPbTiO3(PZN-xPT) crystals with x= 4.5 and 8% show that an electric field applied along the [001] direction induces the tetragonal phase, as proposed by…
Using neutron elastic and inelastic scattering and high-energy x-ray diffraction, we present a comparison of 40% Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$-60% PbTiO$_{3}$ (PMN-60PT) with pure Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) and PbTiO$_{3}$…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
The phase behavior of the lattice restricted primitive model (RPM) for ionic systems with additional short-range nearest neighbor (nn) repulsive interactions has been studied by grand canonical Monte Carlo simulations. We obtain a rich…
We study a minimal model for a relaxor ferroelectric including dipolar interactions, and short-range harmonic and anharmonic forces for the critical modes as in the theory of pure ferroelectrics together with quenched disorder coupled…
Numerical simulations of positively-buoyant suspension in a horizontally rotating cylinder were performed to study the formation of radial and axial patterns. The order parameter for low-frequency segregated phase and dispersed phase is…
The rapid deposition of energy by Edge Localised Modes (ELMs) onto plasma facing components, is a potentially serious issue for large Tokamaks such as ITER and DEMO. The trigger for ELMs is believed to be the ideal Magnetohydrodynamic…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…