相关论文: What controls the temperature of a soft mode-drive…

Due to a rapid change of the entropy density $s(T)$ across the critical temperature $T_c$ of the QCD phase transition, the pressure $P(T)$ and the energy density $e(T)$ above $T_c$ generally deviate from their Stefan-Boltzmann values. We…

We have measured both magnetoresistance and Hall effect in CeOs$_4$Sb$_{12}$ to clarify the large resistivity state ascribed to the Kondo insulating one and the origin of the phase transition near 0.9 K reported in the specific heat…

The antiferrodistortive (AFD) structural transitions of calcium titanate (CaTiO3) at ambient pressure have been extensively studied during the last few years. It is found none of the AFD polymorphs is polar or ferroelectric. However, it was…

First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…

The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…

Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…

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 investigate the temperature evolution of the structural parameters of potential ferrotoroidic LiFeSi2O6 compound across structural and magnetic phase transitions. The structural transition (TS)is around 220K and the paramagnetic to…

We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…

Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…

The mechanism of anomalous superlinear temperature-dependent resistivity, $\rho (T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$…

In this work, we revisit the fragile-to-strong transition (FTS) in the simulated BKS silica from the perspective of microscopic dynamics in an effort to elucidate the dynamical behaviors of fragile and strong glass-forming liquids.…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

We show how to construct Landau-like free energy potentials using a machine-learning approach. For concreteness, we focus on perovskite oxide PbTiO$_{3}$. We work with a training set obtained from Monte Carlo simulations based on an…

Positive temperature coefficient (PTC) materials are extensively utilized in self-regulating temperature applications. Nonetheless, their applicability is typically constrained to low-temperature ranges, rendering them ineffective in medium…

Modulation of the grain boundary properties in thermoelectric materials that have thermally activated electrical conductivity is crucial in order to achieve high performance at low temperatures. In this work, we show directly that the…

Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain…

We prove the existence of an ordered low temperature phase in a model of soft-self-avoiding closed random surfaces on a cubic lattice by a suitable extension of Peierls contour method. The statistical weight of each surface configuration…

The Landau theory of phase transitions has been re-examined under the framework of a modified mean field theory in ferroelectrics. By doing so, one can see that there are two atomic movements involved in the ferroelectric phase transition;…

Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…