Related papers: Structural Phase Transition at High Temperatures i…
Displacements of atoms and molecules away from lattice sites in helium and parahydrogen solids at low temperature have been studied by means of Quantum Monte Carlo simulations. In the bcc phases of He-3 and He-4, atomic displacements are…
The structural and the magnetic properties of CeCu$_{6-x}$Ag$_x$ (0 $\leq$ $x$ $\leq$ 0.85) and CeCu$_{6-x}$Pd$_x$ (0 $\leq$ $x$ $\leq$ 0.4) have been studied using neutron diffraction, resonant ultrasound spectroscopy (RUS), heat capacity,…
The solid diffusive phase transformation involving the nucleation and growth of one nucleus is universal and frequently employed but has not yet been fully understood at the atomic level. Here, our first-principles calculations reveal a…
Recent dynamic compression experiments [M. D. Knudson et al., Science 348, 1455 (2015); P. M. Celliers et al., Science 361, 677 (2018)] have observed the insulator-metal transition in dense liquid deuterium, but with an approximately 95 GPa…
Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…
Melting and freezing transitions in two dimensional systems are known to show highly unusual characteristics. Most of the earlier studies considered atomic systems; the melting behavior in two dimensional molecular solids is still largely…
By path integral Monte Carlo simulations we study the phase diagram of two - dimensional mesoscopic clusters formed by electrons in a semiconductor quantum dot or by indirect magnetoexcitons in double quantum dots. At zero (or sufficiently…
The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
Thermodynamic properties of the four-dimensional cross-polytope model, the 16-cell model, which is an example of higher dimensional generalizations of the octahedron model, are studied on the square lattice. By means of the corner transfer…
Recent experiments have shown that rising the temperature of a dipolar gas under certain conditions leads to a transition to a supersolid state. Here, we employ the path integral Monte Carlo method, which exactly accounts for both thermal…
We investigate the effect that the temperature dependence of the crystal structure of a two dimensional organic charge-transfer salt has on the low-energy Hamiltonian representation of the electronic structure. For that, we determine the…
We utilize single-crystal neutron diffraction to study the $C2/m$ structure of potassium hydrogen carbonate (KHCO$_3$) and macroscopic quantum entanglement above the phase transition at $T_c = 318$ K. Whereas split atom sites could be due…
Mercury has perhaps the strangest behavior of any of the metals. Although the other metals in column IIB have an $hcp$ ground state, mercury's ground state is the body centered tetragonal $\beta$Hg phase. The most common phase of mercury is…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
We use super-paramagnetic spherical particles which are arranged in a two-dimensional monolayer at a water/air interface to investigate the crystal to liquid phase transition. According to the KTHNY theory a crystal melts in thermal…
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulation. The phase transition pathways collected during the…