Related papers: DFT study of pressure induced phase transitions in…
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…
The behavior of LuLiF4 sheelite (I41/a, Z = 4) under hydrostatic pressure was investigated by means of the first principles calculations. The ferroelastic phase transition from the tetragonal structure of LuLiF4 to fergusonite structure…
The pressure response of the scheelite phase of CaWO4 (YLiF4) and the occurrence of the pressure induced scheelite-to-wolframite (M-fergusonite) transition are reviewed and discussed. It is shown that the change of the axial parameters…
Room-temperature Raman scattering has been measured in lead tungstate up to 17 GPa. We report the pressure dependence of all the Raman modes of the tetragonal scheelite phase (PbWO4-I, space group I41/a), which is stable at ambient…
We report a high-pressure study of tetragonal scheelite-type CaMoO4 up to 29 GPa. In order to characterize its high-pressure behavior, we have combined Raman and optical-absorption measurements with density-functional theory calculations.…
We report the results of both angle-dispersive x-ray diffraction and x-ray absorption near-edge structure studies in BaWO4 and PbWO4 at pressures of up to 56 GPa and 24 GPa, respectively. BaWO4 is found to undergo a pressure-driven phase…
Room-temperature Raman scattering has been measured in barium tungstate (BaWO4) up to 16 GPa. We report the pressure dependence of all the Raman-active first-order phonons of the tetragonal scheelite phase (BaWO4-I, space group I41/a),…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
The effects of pressure on the crystal structure of scheelite-type perrhenates were studied using synchrotron powder X-ray diffraction and density-functional theory. At ambient conditions, the studied materials AgReO4, KReO4, and RbReO4,…
Angle-dispersive x-ray diffraction (ADXRD) and x-ray absorption near edge structure (XANES) measurements have been performed in the AWO4 tungstates CaWO4 and SrWO4 under high pressure up to approximately 20 GPa. Similar phase transitions…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
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…
We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a pressure-driven phase…
Room temperature angle-dispersive x-ray diffraction measurements on zircon-type EuVO4, LuVO4, and ScVO4 were performed up to 27 GPa. In the three compounds we found evidence of a pressure-induced structural phase transformation from zircon…
A metal-insulator transition (MIT) in BiFeO$_3$ under pressure was investigated by a method combining Generalized Gradient Corrected Local Density Approximation with Dynamical Mean-Field Theory (GGA+DMFT). Our paramagnetic calculations are…
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…
Lattice dynamics and high pressure phase transitions in AWO4 (A = Ba, Sr, Ca and Pb) have been investigated using inelastic neutron scattering experiments, ab-initio density functional theory calculations and extensive molecular dynamics…
We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…
We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of…
The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is…