Related papers: Electronic-Entropy-Driven Solid-Solid Phase Transi…
The paper determines the thermodynamic parameters of the superconducting state in the metallic atomic hydrogen under the pressure at $1$ TPa, $1.5$ TPa, and $2.5$ TPa. The calculations were conducted in the framework of the Eliashberg…
Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk…
We study thermodynamic properties of the doped Hubbard model on the square lattice in the regime of strong charge and spin fluctuations at low temperatures near the metal-to-insulator crossover and obtain results with controlled accuracy…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
(Pu) has an unusually rich phase diagram that includes seven distinct solid state phases and an unusually large 25% collapse in volume from its delta phase to its low temperature alpha phase via a series of structural transitions. Despite…
Systems of hard shapes crystallize due to entropy. How is entropy distributed among translational and rotational microscopic contributions? We answer this question by decomposing thermal fluctuation of crystals of hard hexagons into…
Motivated by recent experimental data on thin film superconductors and oxide interfaces we propose a random-resistor network apt to describe the occurrence of a metal-superconductor transition in a two-dimensional electron system with…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
The ground states of noninteracting fermions in one-dimension with chiral symmetry form a class of topological band insulators, described by a topological invariant that can be related to the Zak phase. Recently, a generalization of this…
We investigate the time-dependent reformation of the quasiparticle peak in a correlated metal near the Mott transition, after the system is quenched into a hot electron state and equilibrates with an environment which is colder than the…
We investigate the features of charge transport in a novel holographic quantum phase transition (QPT) model with two metallic phases: normal metallic and novel metallic. The scaling behaviors of direct current (DC) resistivity and thermal…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
Pressure-induced changes in the Fermi surface of Cd up to 40 GPa are studied using highly accurate density-functional theory calculations. The topology of Fermi surface changes at pressures of 2, 8, 12 , 18 and 28 GPa indicating electronic…
High entropy alloys (HEAs) are the new class of materials with an attractive combination of tunable mechanical and physicochemical properties. They crystallize mainly in cubic structures, however, for practical applications, HEAs with…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
Difference of degeneracy of the low-spin (LS) and high-spin (HS) states causes interesting entropy effects on spin-crossover phase transitions and charge transfer phase transitions in materials composed of the spin-crossover atoms.…
We have investigated the temperature-dependent changes in the near-$E$$_F$ occupied and unoccupied states of Pr$_{0.67}$Ca$_{0.33}$MnO$_3$ which shows the presence of ferromagnetic and antiferromagnetic phases. The temperature-dependent…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…