Related papers: Structural Phase Stability in Fluorinated Calcium …
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the transition rate within harmonic transition state theory based…
We use dynamic light scattering and computer simulations to study equilibrium dynamics and dynamic heterogeneity in concentrated suspensions of colloidal hard spheres. Our study covers an unprecedented density range and spans seven decades…
Many cerium-based heavy fermion (HF) compounds have pressure-temperature phase diagrams in which a superconducting region extends far from a magnetic quantum critical point. In at least two compounds, CeCu2Si2 and CeCu2Ge2, an enhancement…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
Colloidal photonic crystals display peculiar optical properties which make them particularly suitable for application in different fields. However, the low packing fraction of the targeted structures usually poses a real challenge in the…
In this work, density functional theory (DFT) based calculations were performed to compute the physical properties (structural stability, mechanical behavior, electronic, thermodynamic, and optical properties) of synthesized MAX phases…
Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations within semi-local approximation showed that this SC phase…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
Thin films of HfO2 doped with 4% La were fabricated on LSMO/STO (100) substrates using pulsed laser deposition. The stability of the ferroelectric orthorhombic phase in the hafnia films was investigated with respect to varying oxygen…
We investigate the temperature and density dependence of the color flux tube structure of dense two-color QCD with $N_f = 2$ Wilson fermions by using a lattice simulation. From Refs. [1] and [2], we have already clarified the rich phase…
Effects of the Co substitution have been observed on the structural, magnetic and magneto-transport properties of Fe2-xCoxMnSi alloy. Curie temperature (TC) and saturation magnetization (MS) of these alloys increased linearly with the Co…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We present a combined experimental and computational first-principles study of the superionic and structural properties of CaF2 at high P-T conditions. We observe an anomalous superionic behavior in the low-P fluorite phase that consists in…
In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the…
The transmission electron microscopy observations of the charge ordering (CO) which governs the electronic polarization in LuFe2O4-x clearly show the presence of a remarkable phase separation at low temperatures. Two CO ground states are…
The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting…
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
We study ultracold fermionic atoms trapped in an optical lattice with harmonic confinement by means of the dynamical mean-field approximation. It is demonstrated that a supersolid state, where an s-wave superfluid coexists with a…