Related papers: Point defect design in (Ba,Sr)TiO$_3$ -- an insigh…
We investigate numerically the homogenized permittivities of composites made of low index dielectric inclusions in a ferroelectric matrix under a static electric field. A refined model is used to take into account the coupling between the…
Topological defects are ubiquitous on surfaces with orientational order fields. Here, we study equilibrium states generated by the feedback between geometry and nematic order on fluid membranes with an integer topological defect. When the…
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…
The switching characteristics of ferroelectrics and multiferroics are influenced by the interaction of topological defects with domain-walls. We report on the pinning of polarization due to antiphase boundaries in thin films of the…
We place unprecedented constraints on recoil corrections in the $\beta$ decay of $^8$Li, by identifying a strong correlation between them and the $^8$Li ground state quadrupole moment in large-scale ab initio calculations. The results are…
In the framework of Landau--Ginzburg--Devonshire (LGD) phenomenological theory, the influence of misfit strains, surface energy, and finite-size effects on phase diagrams, polar properties, and hysteresis loops has been calculated for…
The effect of epitaxial strain on the phonon spectra, crystal structure, spontaneous polarization, dielectric, piezoelectric, and elastic properties of (001)-oriented ferroelectric (BaTiO$_3$)$_m$/(SrTiO$_3$)$_n$ superlattices ($m = n =…
Within the framework of Landau-Ginzburg theory the kinetics of domain structure formation in ferroelectrics that undergo first order phase transition was investigated under the influence of hydrostatic pressure. It was established that…
Doped HfO2 thin films exhibit robust ferroelectric properties even for nanometric thicknesses, are compatible with current Si technology and thus have great potential for the revival of integrated ferroelectrics. Phase control and…
An atomistic first-principles-based effective Hamiltonian is used to investigate energy storage in Ba(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ relaxor ferroelectrics, both in their bulk and epitaxial films' forms, for electric fields applied along…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been…
The binary Bi-chalchogenides, Bi2Ch3, are widely regarded as model examples of a recently discovered new form of quantum matter, the three-dimensional topological insulator (TI) [1-4]. These compounds host a single spin-helical surface…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
A detailed investigation of the out-of-plane electrical properties of charge-ordered alpha-(BEDT-TTF)2I3 provides clear evidence for ferroelectricity. Similar to multiferroic alpha-(BEDT-TTF)2Cu[N(CN)2]Cl, the polar order in this material…
We characterize in details the aging properties of the ferroelectric phase of K Ta_{1-x} Nb_x O_3 (KTN), where both rejuvenation and (partial) memory are observed. In particular, we carefully examine the frequency dependence of several…
We employed first-principles calculations to investigate the thermoelectric transport properties of the compound As$_2$Se$_3$. Early experiments and calculations have indicated that these properties are controlled by a kind of native defect…
We study the phase behavior of diblock copolymers in presence of an external electric field. We employ self-consistent field theory and treat the relevant Maxwell equation as an additional self-consistent equation. Because we do not treat…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
Structural disorder causes materials surface electronic properties, e.g. work function ($\phi$) to vary spatially, yet it is challenging to prove exact causal relationships to underlying ensemble disorder, e.g. roughness or granularity. For…