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Understanding high-pressure transitions in prototypical linear diatomic molecules, such as hydrogen, nitrogen, and oxygen, is an important objective in high-pressure physics. Recent ultrahigh-pressure study on hydrogen revealed that there…

Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…

Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…

In recent years there has been intense experimental activity to observe solid metallic hydrogen. Wigner and Huntington predicted that under extreme pressures insulating molecular hydrogen would dissociate and transition to atomic metallic…

Recent experiments showed that Co undergoes a phase transition from ferromagnetic hcp phase to non-magnetic fcc one around 100 GPa. Since the transition is of first order, a certain region of co-existence of the two phases is present. By…

In recent years, a low pressure transition around P $\sim$ 3 GPa exhibited by the A$_2$B$_3$-type 3D topological insulators is attributed to an electronic topological transition (ETT) for which there is no direct evidence either from theory…

Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…

Being the simplest element with just one electron and proton the electronic structure of the Hydrogen atom is known exactly. However, this does not hold for the complex interplay between them in a solid and in particular not at high…

We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G"-layers are needed to account for the experimentally measured Raman…

By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…

In their recent work Dias and Silvera (Science 2017) claim to have observed the Wigner-Huntington transition of hydrogen to a metallic state (MH) at a pressure of 495 GPa at low temperatures. The evidence for this transition is based on a…

Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…

To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal close-packed (hcp) yttrium, stable at ambient pressure and double hexagonal close-packed (dhcp)…

In situ high-pressure energy dispersive x-ray diffraction experiments on polycrystalline powder TiN with NaCl-type structure have been conducted with the pressure up to 30.1 GPa by using the diamond anvil cell instrument with synchrotron…

The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…

The transition of a warm dense fluid hydrogen from insulator to a conducting state at pressures of the order of 20-300 GPa and temperatures of 1000-5000 K has been the subject of active scientific research over the past few decades. The use…

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 study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…

The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…

The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…