Related papers: The alpha-gamma transition of Cerium is entropy-dr…
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 present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
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…
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 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 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…
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…
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 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…
Motivated by the notion that the mathematics of gravity can be reproduced from a statistical requirement of maximal entropy, we study the consequence of introducing an entropic source term in the Einstein-Hilbert action. For a spatially…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
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…
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.…
The temperature and pressure dependence of the thermal displacements and lattice parameters were obtained across the $\gamma \to \alpha$ phase transition of Ce using high-pressure, high-resolution neutron and synchrotron x-ray powder…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
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…
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…
Global and semi-global convective dynamo simulations of solar-like stars are known to show a transition from an anti-solar (fast poles, slow equator) to solar-like (fast equator, slow poles) differential rotation (DR) for increasing…
The role of thermodynamics in the evolution of systems evolving under purely gravitational forces is not completely established. Both the infinite range and singularity in the Newtonian force law preclude the use of standard techniques.…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…