Related papers: Electronic-Entropy-Driven Solid-Solid Phase Transi…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
The device of electric double-layer transistor (EDLT) with ionic liquid has been employed as an effective way to dope carriers over a wide range, which can induce metallic state, magnetic reconstruction and superconducting transition.…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
We report ab-initio calculations for the electronic structure of organic charge transfer salts $\kappa$-(ET)$_2$Cu[N(CN)$_2$]Br, $\kappa$-(ET)$_2$Cu[N(CN)$_2$]I, $\kappa^{\prime \prime}$-(ET)$_2$Cu[N(CN)$_2$]Cl and…
We have used a tight-binding model that is fit to first-principles electronic-structure calculations for titanium to calculate quasi-harmonic phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega crystal…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
Over the past decades, research on two-dimensional melting has established that both first-order and continuous hexatic-liquid transitions can occur, influenced by various factors in the potential energy and system details. The fundamental…
We derive a general expression for the entropy per particle as a function of chemical potential, temperature and gap magnitude for the single layer transition metal dichalcogenides. The electronic excitations in these materials can be…
We study the effect of temperature up to 1000K on the structure of dense molecular para-hydrogen and ortho-deuterium, using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional…
We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related…
Classical phase transitions, like solid-liquid-gas or order-disorder spin magnetic phases, are all driven by thermal energy fluctuations by varying the temperature. On the other hand, quantum phase transitions happen at absolute zero…
It is demonstrated that the transition temperature (Tc) of high-Tc superconductors is determined by their layered crystal structure, bond lengths, valency properties of the ions, and Coulomb coupling between electronic bands in adjacent,…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
We report the synthesis of new equimolar high-entropy alloys (HEAs) formed from five or six 4d/5d transition metals that are each from a different Group of the Periodic Table. These include MoReRuRhPt and MoReRuIrPt, which have a valence…
We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…