Related papers: Zero-temperature generalized phase diagram of the …
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that…
The zero temperature, or quantum, metal-superconductor phase transition is studied in disordered systems in dimension greater than two. A effective local field theory is developed that keeps all soft modes or fluctuations explicitly. A…
We derive the theory of the quantum (zero temperature) superconductor to metal transition in disordered materials when the resistance of the normal metal near criticality is small compared to the quantum of resistivity. This can occur most…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
The Ginzburg-Landau-Wilson theory that describes the disordered Fermi liquid - d-wave superconductor phase transition at zero temperature is derived at weak coupling. The theory represents an interacting dissipative system of bosonic Cooper…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
In this work, we establish a general theory of phase transitions and quantum entanglement in the equilibrium state at arbitrary temperatures. First, we derived a set of universal functional relations between the matrix elements of two-body…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
We use the dynamical mean-field method to determine the origin of the large ratio of the zero temperature gap to the transition temperature observed in most charge density wave materials. The method is useful because it allows an exact…
The supercritical region is often described as uniform with no definite transitions. The distinct behaviors of the matter therein (as liquid-like and gas-like), however, suggest ``supercritical boundaries". Here, we provide a mathematical…
Zero-temperature or quantum phase transitions in itinerant electronic systems both with and without quenched disordered are discussed. Phase transitions considered include, the ferromagnetic transition, the antiferromagnetic transition, the…
We develop a self-consistent phase-transition theory of charge density waves (CDWs), starting from a purely microscopic model. Specifically, we derive a microscopic CDW gap equation $|\Delta_0(T)|$, taking into account of thermal phase…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
Geometrical approach to the phenomenological theory of phase transitions of the second kind at constant pressure $P$ and variable temperature $T$ is proposed. Equilibrium states of a system at zero external field and fixed $P$ and $T$ are…
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…
CePd3S4 exhibits interplay between ferromagnetism (FM), quadrupolar order, and the Kondo effect at low temperatures with a FM transition temperature that is much higher than the value expected from the de Gennes scaling of the heavier…
Enhanced room-temperature electromechanical coupling in the lead-free ferroelectric system $(1-x)$BaZr$_{0.2}$Ti$_{0.8}$O$_{3}$ - $x$Ba$_{0.7}$Ca$_{0.3}$TiO$_{3}$ (abbreviated as BZCT) at $x=0.5$ is attributed to the existence of a…