Related papers: Predicted Complex Lithium Phases at Terapascal Pre…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
Structural changes of Li2C2 under pressure were studied by synchrotron x-ray diffraction in a diamond anvil cell under hydrostatic conditions and by using evolutionary search methodology for crystal structure prediction. We show that the…
The pressure dependence of phase transitions in the quasi one-dimensional vanadium oxide $\beta$-Na$_{1/3}$V$_2$O$_5$ has been studied by magnetic susceptibility and electrical resistivity measurements. The pressure dependence of the…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point. The phase boundaries and triple points between the diamond,…
The high pressure and high temperature phase diagram of Ta has been studied in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements up to 52 GPa and 3800 K. The melting was observed at nine different pressures, being…
We have determined Li abundances in 55 metal-poor (3.6 < [Fe/H] < -0.7) stars with extreme orbital kinematics. We find the Li abundance in the Li-plateau stars and examine its decrease in low-temperature, low-mass stars. The Li observations…
We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the…
The structural transformation of multiferroic EuTiO$_3$ has been intensively investigated by synchrotron x-ray diffraction at pressures up to 50.3 GPa and temperatures from 50 to 500 K. An antiferrodistortive phase transition from cubic…
Specific heat studies of the Sr$_{1-x}$Ba$_x$Mn$_{1-y}$Ti$_y$O$_3$ polycrystalline samples performed by the relaxation and DSC methods over the temperature range 2 - 450 K are reported. Anomalies accompanying the…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
The phase diagram of BaVS3 is studied under pressure using resistivity measurements. The temperature of the metal to nonmagnetic Mott insulator transition decreases under pressure, and vanishes at the quantum critical point p_cr=20kbar. We…
Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…
We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…
A new DTA (Differential Thermal Analysis) device was designed and installed in a Hot Isostatic Pressure (HIP) furnace in order to perform high-pressure thermodynamic investigations up to 2 kbar and 1200C. Thermal analysis can be carried out…
The structural properties of LaRu$_2$P$_2$ under external pressure have been studied up to 14 GPa, employing high-energy x-ray diffraction in a diamond-anvil pressure cell. At ambient conditions, LaRu$_2$P$_2$ (I4/mmm) has a tetragonal…
Layered magnetic transition-metal thiophosphate NiPS3 has unique two-dimensional (2D) magnetic properties and electronic behavior. The electronic band structure and corresponding magnetic state are expected to sensitive to the interlayer…
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the experimental results reported contrary findings, with no…