Related papers: Phase stabilization by electronic entropy in pluto…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
A combination of Density Functional Theory and the Dynamical Mean Field theory (DMFT) is used to calculate the magnetic susceptibility, heat capacity, and the temperature dependence of the valence band photoemission spectra. The…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
The Debye-Waller factor has been calculated for stabilized delta-phase plutonium with 5% aluminum. A quasi-harmonic Born-von Karman force model with temperature dependent phonon frequencies was used to calculate the mean-square thermal…
Under pressure many rare earths and actinide metals transform to a-U structure or its lower symmetry distorted forms. We have reinterpreted the diffraction data of Dabos et al for Pu (reference 4) and find that a Am IV type distorted a-U…
Metastable aluminum-alloyed $\delta$-plutonium shrinks rapidly and pure $\alpha$-plutonium swells rapidly at 4 K. At ambient temperature alloyed $\delta$-plutonium swells about $10^{-3}$ as fast as it shrinks at 4 K, but its bulk density…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
In this paper we suggest a novel explanation for the alpha-delta transition in plutonium based on an analogy between the evolution of the actinide ground state as a function of spin orbit coupling and the behaviour of thin film…
Frustration is a key driver of exotic quantum phases, yet its role in charge dynamics remains largely unexplored. We show that charge frustration - induced by electronic polarization effects - stabilizes unconventional insulating states in…
The features of the fundamental thermodynamical relation (expressing entropy as function of state variables) that arise from the self-gravitating character of a system are analyzed. The models studied include not only a spherically…
It has been observed in both natural and man-made materials that volume sometimes decreases with increasing temperature. Though mechanistic understanding has been gained for some individual materials, a general answer to the question "Why…
Plasma in the terrestrial magnetosheath is characterised by very weak particle-particle collisions, so kinetic microinstabilities are thought to be responsible for regulating the thermodynamics of the plasma. By exciting electromagnetic…
Collapse, or a gravitational-like phase transition is studied in a microcanonical ensemble of particles with an attractive $1/r^{\alpha}$ potential. A mean field continuous integral equation is used to determine a saddle-point density…
Numerous experimental indications suggest that the Hume-Rothery mechanism plays an important role in stabilizing quasicrystalline and amorphous phases. However, the exponential damping of the conventional Friedel oscillations at the…
The stability of a Shastry-Sutherland ShSu phase as a function of electron concentration is investigated through the field dependence of thermal and magnetic properties of the solid solution Ce_{2-x}Pd_{2+y}In_{1-z} in the antiferromagnetic…
To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuBx, x=1, 2, 6, 12), the electronic structures are throughout investigated by using the combination of…
The thermodynamical properties of the main phases of metallic polonium are examined using Density Functional Theory. The exceptional nature of the solid-solid phase transition of $\alpha$ to $\beta$ Po is underlined: it induces a lowering…
We present a systematic statistical mechanical analysis of the conformational properties of a stiff polyelectrolyte chain with intrachain attractions that are due to counterion correlations. We show that the mean-field solution corresponds…