Related papers: Structural transitions of calcium carbonate by mol…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
The interplay of superconductivity with electronic and structural instabilities on the kagome lattice provides a fertile ground for the emergence of unusual phenomena. The vanadium-based kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Rb, Cs) exhibit…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
We present results of the coefficient of thermal expansion for the frustrated quasi-two-dimensional molecular conductor $\theta$-(BEDT-TTF)$_2$RbZn(SCN)$_4$ for temperatures 1.5 K $\leq T \leq$ 290 K. A pronounced first-order phase…
We report the results of our investigations on a polycrystalline sample of Lu$_2$Ir$_3$Si$_5$ which crystallizes in the U$_2$Co$_3$Si$_5$ type structure (Ibam). These investigations comprise powder X-ray diffraction, magnetic…
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…
The exceptional ability of carbon to form sp2 and sp3 bonding states leads to a great structural and chemical diversity of carbon-bearing phases at non-ambient conditions. Here we use laser-heated diamond anvil cells combined with…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…
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…
We present a theoretical study on the behavior under pressure of the two hypothetical C$_{46}$ and Li$_8$C$_{46}$ type-I carbon clathrates in order to bring new informations concerning their synthesis. Using \textit{ab initio} calculations,…
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…
Boron Carbide exhibits a broad composition range, implying a degree of intrinsic substitutional disorder. While the observed phase has rhombohedral symmetry (space group R3(bar)m), the enthalpy minimizing structure has lower, monoclinic,…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
We review recent developments in structural-dynamical phase transitions in trajectory space. An open question is how the dynamic facilitation theory of the glass transition may be reconciled with thermodynamic theories that posit a…
The kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…
We study lanthanum mononitride LaN by first-principles calculations. The commonly reported rock-salt structure of $Fm\bar{3}m$ symmetry for rare-earth monopnictides is found dynamically unstable for LaN at zero temperature. Using density…
Members of the CaK(Fe$_{1-x}$Mn$_{x}$)$_{4}$As$_{4}$ series have been synthesized in single crystalline form and characterized by elemental analysis, thermodynamic and transport measurements. These measurements show that the superconducting…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…