Related papers: The Tin Pest Problem as a Test of Density Function…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
Entanglement in many-body systems may display interesting signatures of quantum phase transitions and similar properties are starting to be encountered in the analysis of work fluctuations. Here, we consider the fermionic…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
We present a density functional perturbation theory approach to estimate the transition temperature of the charge density wave transition of TiSe2. The softening of the phonon mode at the L-point where in TiSe2 a giant Kohn anomaly occurs,…
We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo…
In situ high-pressure energy dispersive x-ray diffraction experiments on polycrystalline powder TiN with NaCl-type structure have been conducted with the pressure up to 30.1 GPa by using the diamond anvil cell instrument with synchrotron…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
A generalized non-relativistic Fermi-liquid approach was used to find analytical formulas for temperatures $T_{c,1}(n,H)$ and $T_{c,2}(n,H)$ (which are functions nonlinear of density n and linear of magnetic field H) of phase transitions in…
A novel method to determine the density and temperature of a system based on quantum Fermionic fluctuations is generalized to the limit where the reached temperature T is large compared to the Fermi energy {\epsilon}f . Quadrupole and…
We use a mixture of a polymer and its dimer to control dynamics in a manner inspired by \emph{pinning} a fraction of the system. In our system of $\alpha$-methyl styrene, where the polymer has a glass transition at higher temperature than…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…
The metal-insulator transition (MIT) is an exceptional test bed for studying strong electron correlations in two dimensions in the presence of disorder. In the present study, it is found that in contrast to previous experiments on…
Tin-drop contamination was cleaned from multilayer-coated mirrors by induction of phase transformation. The {\beta} - {\alpha} phase transition of tin was induced to initiate material embrittlement and enable facile removal of thick tin…
We have varied the disorder in a two-dimensional electron system in silicon by applying substrate bias. When the disorder becomes sufficiently low, we observe the emergence of the metallic phase, and find evidence for a metal-insulator…
One of the key issues in the physics of topological insulators is whether the topologically non-trivial properties survive at finite temperatures and, if so, whether they disappear only at the temperature of topological gap closing. Here,…
Spin defects in silicon carbide (SiC) with mature wafer-scale fabrication and micro/nano-processing technologies have recently drawn considerable attention. Although room temperature single-spin manipulation of colour centres in SiC has…