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Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
The uniquely characteristic macrostructures of binary hydrogen-clathrate compounds $M$H$_\textrm{n}$ formed at high pressure, a cage of hydrogens surrounding a central-atom host, is theoretically predicted in various studies to include…
The doping dependent isotope effect on the critical temperature (Tc) is calculated for multi-band multi-condensate superconductivity near a 2.5 Lifshitz transition. We focus on multi-band effects that arises in nano-structures and in…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a…
Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid-liquid-like melting transition in Al20+ clusters, not found in experiments. The phase transition…
We study the phase transitions of the magnetic dual chiral density wave (MDCDW). This spatially inhomogeneous phase emerges in cold, dense QCD in the presence of a strong magnetic field. Starting from the generalized GL expansion of the…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting…
The finite-temperature phase diagram of the attractive Hubbard model is studied by means of the Dynamical Mean Field Theory. We first consider the normal phase of the model by explicitly frustrating the superconducting ordering. In this…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that…
We use classical Monte Carlo calculations to model the high-pressure behavior of the phase transition in the helical magnets. We vary values of the exchange interaction constant J and the Dzyaloshinskii-Moriya interaction constant D, which…
Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are…
A phase diagram for a quasi-2D metal with variable carrier density has been derived. The phases present are the normal phase, where the order parameter is zero; the pseudogap phase where the absolute value of the order parameter is non-zero…
A normal metal exhibits a valence plasmon, which is a sound wave in its conduction electron density. The mysterious strange metal is characterized by non-Boltzmann transport and violates most fundamental Fermi liquid scaling laws. A…
The phase diagram of the layered organic superconductor $\kappa$-(ET)$_{2}$Cu[N(CN)$_{2}$]Cl has been accurately measured from a combination of $^{1}$H NMR and AC susceptibility techniques under helium gas pressure. The domains of stability…
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop…