Related papers: High-pressure phase relations in Zn2SiO4 system: A…
We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and…
Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…
We present temperature-, magnetic-field-, and pressure-dependent Raman scattering studies of single crystal Mn3O4, combined with temperature- and field-dependent x-ray diffraction studies, revealing the novel magnetostructural phases in…
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…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
This paper reports an investigation on the phase diagram and compressibility of wolframite-type tungstates by means of x-ray powder diffraction and absorption in a diamond-anvil cell and ab initio calculations. The diffraction experiments…
The Faraday rotation technique is used to map out the finite-temperature phase diagram of the prototypical frustrated magnet ZnCr2O4, in magnetic fields of up to 190 T generated by the single-turn coil method. We find evidence for a number…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
We study the phase transition between the high temperature algebraic liquid phase and the low temperature ordered phase in several different types of locally constrained O(N) spin systems, using a unified constrained Ginzburg-Landau…
Among the phases of SiO2 are alpha and beta cristobalites, which have a long and somewhat controversial history of proposed structural assignments and phase-transition mechanisms. Recently, Zhang and Scott found new indications that the…
In this paper we perform a high-pressure study of fergusonite-type HoNbO4. Powder x-ray diffraction experiments and ab initio density-functional theory simulations provide evidence of a phase transition at 18.9(1.1) GPa from the monoclinic…
EXAFS spectroscopy experiments have been carried out on quartz-like GaAsO4 and AlAsO4 at high pressure and room temperature. It has been shown that these materials exhibit two structural phase transitions; the first transition to a high…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
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…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
We propose a scenario for the two phase transitions in $A$V$_2$O$_4$ ($A$=Zn, Mg, Cd), based on an effective spin-orbital model on the pyrochlore lattice. At high temperatures, spin correlations are strongly frustrated due to the lattice…
(TMTSF)2ReO4 presents a phase coexistence between two anion orderings defined by their wave vectors q_2=(1/2,1/2,1/2) and q_3=(0,1/2,1/2) in a wide range of pressure (8-11kbar) and temperature. From the determination of the anisotropy of…