Related papers: High pressure ionic and molecular crystals of ammo…
The high-pressure behaviour of Na$_2$CuF$_4$ is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 - 2.9 GPa, involving a…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
Transverse hadron spectra from proton-proton, proton-nucleus and nucleus-nucleus collisions from 2 AGeV to 21.3 ATeV are investigated within two independent transport approaches (HSD and UrQMD). For central Au+Au (Pb+Pb) collisions at…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
Nucleon properties are modified in the nuclear medium. To understand these modifications and their origin is a central issue in nuclear physics. For example, a wide variety of QCD-based models, including quark-meson coupling and…
Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg$_2$GeO$_4$ using diamond anvil cell experiments combined with synchrotron x-ray diffraction and computations…
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated great interests. However, vibrational nature of phase IV…
The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…
We examine the magnetic properties of the quasi 2D ferrimagnetic single crystal Mn3Si2Te6 (MST) through critical phenomena and magnetic entropy analysis in the easy axis (H || ab) as a function of proton irradiance. Employing a modified…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
The effects of pressure up to $\sim 20$ kbar, on the structural phase transition of SrFe$_2$As$_2$ and lightly Sn-doped BaFe$_2$As$_2$, as well as on the superconducting transition temperature and upper critical field of…
High-pressure phases of the hybrid perovskite MAPbBr3 have been investigated in detail using a novel machine learning force field (MLFF). MLFF simulations successfully reproduce the sequence of pressure-induced phase transitions from the…
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…
We investigate superfluid phase transitions of asymmetric nuclear matter at finite temperature ($T$) and density ($\rho$) with a low proton fraction ($Y_{\rm p} \le 0.2$) which is relevant to the inner crust and outer core of neutron stars.…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
Superconductivity in iron pnictides is unconventional and pairing may be mediated by magnetic fluctuations in the Fe-sublattice. Pressure is a clean method to explore superconductivity in iron based superconductors by tuning the ground…
Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…