Related papers: From first- to second-order phase transitions in h…

We study how the ferroelastic domain structure sets in in an epitaxial film of a material with second order proper ferroelastic transition. The domain structures considered are similar to either $a_{1}/a_{2}/a_{1}/a_{2}$ or $c/a/c/a$…

While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…

Antiferroelectrics have been recently sparking interest due to their potential use in energy storage and electrocaloric cooling. Their main distinctive feature is antiferroelectric switching, i.e. the possibility to induce a phase…

Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…

Antiferroelectrics, which host both polar and antipolar order parameters, are characterized by the double hysteresis loops which are advantageous for various applications such as high-density energy storage. In this study, we investigate…

Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…

The kinetics and thermodynamics of first order transitions is universally controlled by defects that act as nucleation sites and pinning centers. Here we demonstrate that defect-domain interactions during polarization reversal processes in…

Oxyhydroxide minerals like FeOOH have been a research focus in geology for studying the Earth interior, and also in chemistry for studying oxygen electrocatalysis activity. In this paper we provide first-principles evidence of a new class…

We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…

Realization of ferromagnetic ferroelectricity, combining two ferroic orders in a single phase, is the longstanding problem of great practical importance. One of the difficulties is that ferromagnetism alone cannot break inversion symmetry…

Using Monte Carlo simulations, we study thermal and critical properties of two systems, in which domain walls and so-called $Z_2$-vortices as topological defects are presented. The main model is a lattice version of the $O(3)$ principal…

The chemical and structural flexibility of hybrid organic-inorganic metal halide perovskites (HOIPs) provides an ideal platform for engineering not only their well-studied optical properties, but also their magnetic ones. In this review we…

We propose a method of controlling the metal-insulator transition of one perovskite material at its interface with a another ferroelectric material based on first principle calculations. The operating principle is that the rotation of…

For the past decades, the low-temperature phase of Ca$_3$Ru$_2$O$_7$ below the 48K first-order phase transition remains a puzzle with controversial suggestions involving metallic ferroelectric, orbital or magnetic ordering. Through analysis…

Interfacial ferroelectricity, prevalent in various parallel-stacked layered materials, allows switching of out-of-plane ferroelectric order by in-plane sliding of adjacent layers. Its resilience against doping potentially enables…

The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the…

We study the competing phases and the phase transition phenomena in an effective spin-orbital coupled model derived for pyroxene titanium oxides ATiSi2O6 (A=Na, Li). Using the mean-field-type analysis and the numerical quantum transfer…

"Hidden phases" are metastable collective states of matter that are typically not accessible on equilibrium phase diagrams. These phases can host exotic properties in otherwise conventional materials and hence may enable novel functionality…

We study the phase transition between a trivial and a time-reversal-invariant topological superconductor in a single-band system. By analyzing the interplay of symmetry, topology and energetics, we show that for a generic normal state band…

Coupled order parameters in phase-transition materials can be controlled using various driving forces such as temperature, magnetic and electric field, strain, spin-polarized currents and optical pulses. Tuning the material properties to…