Related papers: Comment on 'Molybdenum at High Pressure and Temper…

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…

We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…

We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference…

We discus existent conflicts between experimentally measured and theoretically calculated melting curves of Mo, Ta, and W. By assuming that vacancy formation plays a fundamental role in the melting process, an explanation for the measured…

We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…

The long standing controversy between the melting curves of the bcc Mo,Ta,W and vanadium (V) metals measured by diamond anvil Cells (DAC) and the shock dynamic experiments is explained by the behavior the liquid or solid pressure…

We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and…

Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…

For doped two-dimensional Mott insulators in their normal state, the challenge is to understand the evolution from a conventional metal at high doping to a strongly correlated metal near the Mott insulator at zero doping. To this end, we…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

An intricate interplay between superconductivity, pseudogap and Mott transition, either bandwidth driven or doping driven, occurs in materials. Layered organic conductors and cuprates offer two prime examples. We provide a unified…

Compared to other body-centered cubic (bcc) transition metals Nb has been the subject of fewer compression studies and there are still aspects of its phase diagram which are unclear. Here, we report a combined theoretical and experimental…

There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…

We performed ac-susceptibility measurements of magnesium diboride powder samples under pure hydrostatic pressures up to 0.4 GPa and under quasi-hydrostatic pressure conditions up to 8 GPa in a helium gas pressure cell and a diamond-anvil…

Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a…

We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray diffraction experiments up to 120 GPa and 4000 K,…

A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…

The crystallographic and magnetic properties of the cleavable 4d3 transition metal compound a-MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using…