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We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
The ferromagnetic (FM) transition temperature (Tc) of a two-band Double-Exchange (DE) model for colossal magnetoresistance (CMR) materials is studied using dynamical mean-field theory (DMFT), in wide ranges of coupling constants, hopping…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
Metal insulator transitions driven by local Coulomb interactions are among the most fascinating phenomena in condensed matter physics. They occur in a large variety of transition metal compounds. Most of these strongly correlated materials…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…
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…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…
Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…
Superconductivity commonly appears under pressure in charge density wave (CDW)-bearing transition metal dichalcogenides (TMDs), but has emerged so far only via either intercalation with electron donors or electrostatic doping in CDW-free…
The goal of this paper is to highlight several issues which are most crucial for the understanding of the ``metal-insulator transition'' in two dimensions. We discuss some common problems in interpreting experimental results on high…
The thermodynamic critical field $B_{\rm c}$ provides direct access to the superconducting condensation energy, yet its pressure dependence has been studied much less extensively than that of the transition temperature. Here,…
The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as molybdenum (Mo), outperform other metals at high temperatures, so much so that they are considered as excellent candidates for applications under…
A lattice model of a hetero-polymer with random hydrophilic-hydrophobic charges interacting with the solvent is introduced, whose continnuum counterpart has been proposed by T. Garel, L. Leibler and H. Orland {J. Phys. II France 4, 2139…
We report a comprehensive experimental investigation of the phase diagram of ammonia hemihydrate (AHH) in the range of 2-30 GPa and 300-700 K, based on Raman spectroscopy and x-ray diffraction experiments and visual observations. Four solid…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…
Recent experiments with ultracold fermionic atoms in optical lattices have provided a tuneable and clean realization of the attractive Hubbard model (AHM). In view of this, several physical properties may be thoroughly studied across the…
The discovery of the first high critical temperature (Tc) transition metal diboride superconductor, MgB2 structure alpha-MoB2 under pressure with Tc up to 32 K at 100 GPa, provides new input into some unexplained aspects of electron-phonon…