Related papers: Electronic-Entropy-Driven Solid-Solid Phase Transi…
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 piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered BCC Ta-Nb-Hf-Zr-Ti high entropy alloy superconductor appears to display properties of…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
We investigate the holographic entanglement entropy in the metal/superconductor phase transition for the Born-Infeld electrodynamics with full backreaction and note that the entropy is a good probe to study the properties of the phase…
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann…
Phase transition is a fundamental phenomenon in condensed matter physics, in which states of matter transform to each other with various critical behaviors under different conditions. The magnetic martensitic transformation features…
The metastable states of a glass are counted by adding a weak pinning field which explicitly breaks the ergodicity. Their entropy, that is the logarithm of their number, is extensive in a range of temperatures $T_G < T < T_C$ only, where…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
We investigate the connection between the transport properties and the thermodynamics of electronic systems with a tendency to form broken-symmetry mesophases evocative of the physics of liquid crystals. Through a hydrodynamic approach to…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
Quantum systems under electric fields provide a powerful framework for uncovering and controlling novel quantum phases, especially in low-dimensional systems with strong correlations. In this work, we investigate quantum phase transitions…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
A high-resolution investigation of the electron spectra close to the metal-to-insulator transition in dynamic mean-field theory is presented. An all-numerical, consistent confirmation of a smooth transition at zero temperature is provided.…
The experimental determination of the superconducting transition requires the observation of the emergence of zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…