Related papers: New Pseudo-Phase Structure for $\alpha$-Pu
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the…
We review our recent works about ``pasta'' structures following the first-order phase transition in dense matter, which correspond to the structured mixed phases with geometrical symmetries. Three kinds of phase transitions at different…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
The structure of the $(\sqrt{31}\times \sqrt{31})R\pm9^\circ$ reconstructed phase on sapphire (0001) surface is investigated by means of a simulation based on the energy minimization. The interaction between Al adatoms is described with the…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is calculated from first principles within the density functional theory. The analysis of unstable modes in the phonon spectrum enables to determine the symmetry of all…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
Two-dimensional system of the fermions with the indirect Einstein phonon-exchange attraction and added local four-fermion interaction is considered. It is shown that in such a system at resulting attraction between particles a new…
We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material…
The ground-state phase diagram is mapped out for an alternative anisotropic extension of quantum spin-1 ferromagnetic biquadratic model, which accommodates twelve distinct phases: three degenerate fractal phases, six Luttinger liquid phases…
For intermediate Coulomb energy to Fermi energy ratios $r_s$, spinless fermions in a random potential form a new quantum phase which is different from the Fermi glass and the Wigner crystal. From a numerical study of small clusters, we show…
Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
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…
Ab-initio relativistic dynamical mean-field theory is applied to resolve the long-standing controversy between theory and experiment in the "simple" face-centered cubic phase of plutonium called delta-Pu. In agreement with experiment,…
Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory…
This paper demonstrates that the results of a Monte Carlo simulation of a diluted 2D Ising antiferromagnetic system corresponds with the phase diagram for non conventional superconductors. An energy gap of this system is defined. We also…