Related papers: Thermodynamics of the {\alpha}-{\gamma} transition…
The $\alpha$-$\gamma$ transition in cerium has been studied in both zero and finite temperature by Gutzwiller density functional theory. We find that the first order transition between $\alpha$ and $\gamma$ phases persists to the zero…
We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma-phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the…
The electronic structures of fcc Ce are calculated for large supercells with varying disorder by use of density-functional theory. Thermal disorder induces fluctuations of the amplitude of the magnetic moments and an increase the average…
Below the critical temperature $T_c\simeq 600 K$, an iso-structural transition, named $\gamma$-$\alpha$ transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume…
The nature of the elemental cerium phases, undergoing an isostructural volume collapse transition, cannot be understood using conventional solid state concepts. Using the combination of density functional theory and dynamical mean-field…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
The element Ce exhibits an isostructural $\gamma-\alpha$ phase transition with a 15\% volume change at room temperature. The phase boundary ends in a critical point at 1.5 GPa and 480 K. We describe a model for the equation of state of Ce…
The $\gamma-\alpha$ transition in Ce$_{0.8}$La$_{0.1}$Th$_{0.1}$ is measured as a function of applied magnetic field using both resistivity and magnetization. The $\gamma - \alpha$ transition temperature decreases with increasing magnetic…
Using a small amount of radioactive 111Cd atoms implanted in cerium lattice to probe the hyperfine electric quadrupole interaction, we have detected a quadrupole electron charge density component in alpha-Ce, which is absent in gamma-Ce.…
This review article provides the basics and discusses some important applications of thermal field theory, namely the combination of statistical mechanics and relativistic quantum field theory. In a first part the fundamentals are covered:…
We perform first-principle calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calculations indicate that, while a signature of the…
We have calculated thermodynamic and spectral properties of Ce metal over a wide range of volume and temperature, including the effects of 4f electron correlations, by the merger of the local density approximation and dynamical mean field…
The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
We study the thermodynamics of C incorporation on Si(100), a system where strain and chemical effects are both important. Our analysis is based on first-principles atomistic calculations to obtain the important lowest energy structures, and…
We study the thermodynamics of helium at densities relevant for white dwarf physics. We find evidence that, as the temperature is increased, there is first a first order transition between two superconducting phases followed by a second…
The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…