Related papers: Pressure induced structural phase transition in so…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
A detailed high pressure investigation is carried out using x-ray diffraction, Raman spectroscopy and low temperature resistivity measurements on hexagonal ZrSe$_{2}$ having an excess of 3 at.\% Zr. Structural studies show that the sample…
Structural, magnetic and electrical-transport properties of {\alpha}-LiFeO2, crystallizing in the rock salt structure with random distribution of Li and Fe ions, have been studied by synchrotron X-ray diffraction, 57Fe M\"ossbauer…
The compression behavior of zircon-type samarium orthovanadate, SmVO4, has been investigated using synchrotron-based powder x-ray diffraction and ab-initio calculations up to 21 GPa. The results indicate the instability of ambient zircon…
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
Piezoelectric PZT solid solutions were studied as a function of pressure and temperature. Moderate pressure is found to induce phase transitions to monoclinic phases (Cm,Cc) for Ti-rich PZT, which are the same ferroelectric phases…
We studied the crystal and magnetic structure of Ca2RuO4 by different diffraction techniques under high pressure. The observed first order phase transition at moderate pressure (0.5 GPa) between the insulating phase and the metallic high…
The existence of second-order structural phase transition in the SnS at a pressure of 16 GPa has been proved theoretically. The calculation is performed using the plane-wave pseudopotential approach to density-functional theory within the…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
The optical absorption of CdWO$_4$ is reported at high pressures up to 23 GPa. The onset of a phase transition was detected at 19.5 GPa, in good agreement with a previous Raman spectroscopy study. The crystal structure of the high-pressure…
This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
We report a high-pressure experimental and theoretical investigation of the structural properties of zircon-type HoVO4. Angle-dispersive x-ray diffraction measurements were carried out under quasi-hydrostatic and partial non-hydrostatic…
We have studied the insulator-to-metal transition and crystal structure evolution under high pressure in the van der Waals compound CoPS$_3$ through $\textit{in-situ}$ electrical resistance, Hall resistance, magnetoresistance, X-ray…
Calcium carbonate plays a crucial role in the global carbon cycle, and its phase diagram has always been of significant scientific interest. In this study, we used molecular dynamics (MD) to investigate several structural phase transitions…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…