Related papers: Solving a problem with a single parameter: A smoot…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
Metallic ferromagnetism is in general an intermediate to strong coupling phenomenon. Since there do not exist systematic analytic methods to investigate such types of problems, the microscopic origin of metallic ferromagnetism is still not…
The success of primordial nucleosynthesis has been limited by the long-standing Lithium problem. We use a self-consistent perturbative analysis of the effects of relevant theoretical parameters on primordial nucleosynthesis, including…
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…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
We propose a method to probe the nature of phase transitions in lattice QCD at finite temperature and density, which is based on the investigation of an effective potential as a function of the average plaquette. We analyze data obtained in…
We present theoretical and experimental studies of superconductivity and low temperature structural phase boundaries in lithium. We mapped the structural phase diagram of 6Li and 7Li under hydrostatic conditions between 5 top 55GPa and…
The diffusionless Burgers-Bain phase transition from a hcp arrangement to a cuboidal lattice (fcc and bcc) is analysed in great detail for Lennard-Jones solids. From the lattice vectors of an underlying bi-lattice smoothly connecting these…
The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
A lattice model of spinless interacting electrons is used to formulate the Landau theory of the Fermi liquid to electron glass quantum phase transition. We demonstrate that the presence of additional random site energies does not affect the…
Taking into account the quadratic in mass terms in the effective chiral lagrangian, we show that, at \theta \sim \pi, the theory with 2 light quarks of equal mass involves two degenerate vacuum states separated by a barrier. For three…
We demonstrate, that the main universal features of the low temperature experimental $H-T$ phase diagram of CeCoIn5 and other heavy-fermion metals can be well explained using Landau paradigm of quasiparticles. The main point of our theory…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
Many structural transformations involve a group-nonsubgroup relationship between the initial and transformed phases, and hence are beyond the purview of conventional Landau theory. We utilize a systematic and robust methodology to describe…
This paper investigates to identify phase transitions in condensed liquid cesium metal by considering the variation of intermolecular potential parameters \epsilon and r_m in the whole liquid range, with \epsilon being the potential…