Related papers: High-pressure single-crystal X-ray diffraction stu…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
We report the growth of mm-sized Pmnb-Li2FeSiO4 single crystals by means of the optical floating-zone method at high argon pressure and describe the conditions required for a stable growth process. The crystal structure is determined and…
Gadolinium has long been believed to undergo a high pressure phase transition with a volume collapse around 5%. Theoretical explanations have focused on the idea of electrons transferring from the extended s-orbital to the compact…
We present a comparative study of the high-pressure behaviours of the nuclear waste immobilisation materials zirconolite-2M, -4M, -3O, and -3T. The materials are studied under high-pressure conditions using synchrotron powder X-ray…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
The orthovanadates are useful as host matrices for immobilization of radioactive wastes. The thermodynamic stability of these materials is crucial for their applications in high pressure and temperatures environment. It is necessary to…
We report pressure-dependent reflection and transmission measurements on ZnCr$_2$Se$_4$, HgCr$_2$S$_4$, and CdCr$_2$O$_4$ single crystals at room temperature over a broad spectral range 200-24000 cm$^{-1}$. The pressure dependence of the…
The magnetization, crystal structure, and thermal expansion of a nearly stoichiometric Sr$_{1.04(3)}$Er$_{2.09(6)}$O$_{4.00(1)}$ single crystal have been studied by PPMS measurements and in-house and high-resolution synchrotron X-ray powder…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
We investigate the crystal structure and lattice vibrations of Sr$_2$IrO$_4$ by a combined phonon Raman scattering and x-ray powder diffraction experiment under pressures up to $66$ GPa and room temperature. Density functional theory (DFT)…
Tb2Ti2O7, a pyrochlore system, has garnered significant interest due to its intriguing structural and physical properties and their dependence on external physical parameters. In this study, utilizing high-brilliance synchrotron X-ray…
We report on the determination of high-pressure elasticity from thermal diffuse x-ray scattering of magnesium oxide at pressures up to 28 GPa. We find that the full elasticity tensor as a function of pressure can be extracted from x-ray…
Layered transition-metal trichalcogenides have become one of the research frontiers as two-dimensional magnets and candidate materials used for phase-change memory devices. Herein we report the high-pressure synchrotron X-ray diffraction…
High-pressure and high-field electron spin resonance (ESR) measurements have been performed on a single crystal of the orthogonal-dimer spin system SrCu$_{2}$(BO$_{3}$)$_{2}$. With frequencies below 1 THz, ESR signals associated with…
We report the structural and magnetic properties of four-layer Aurivillius compound Bi$_5$FeTi$_3$O$_{15}$ (BFTO) at high hydrostatic pressure conditions. The high-pressure XRD data does not explicitly show structural phase transitions with…
In the present work, we report a detailed density functional theory calculation on polymorphic InVO$_4$ phases by means of projector augmented wave method. The computed first-order structural phase transformation from orthorhombic…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
We present a high-pressure x-ray diffuse scattering study of the ABO$_3$ ferroelectric perovskites BaTiO_3 and KNbO_3. The well-known diffuse lines are observed in all the phases studied. In KNbO_3, we show that the lines are present up to…
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…
Ten years have passed since the description of the perovskite to post-perovskite transition in MgSiO3 and its' impact on the mineralogy and rheology of the D" region at the base of the Earth's mantle. Much work has explored the mechanisms…