Related papers: Orpiment under compression: metavalent bonding at …

The structure of binary As_xS_{1-x} glasses is elucidated using modulated-DSC, Raman scattering, IR reflectance and molar volume experiments over a wide range (8%<x<41%) of compositions. We observe a reversibility window in the calorimetric…

The ferroelectric to paraelectric phase transition of multiferroic CaMnTi$_2$O$_6$ has been investigated at high pressures and ambient temperature by second harmonic generation (SHG), Raman spectroscopy, and powder and single-crystal x-ray…

We report high pressure powder synchrotron x-ray diffraction studies on MFe2As2 (M=Ba, Ca) over a range of temperatures and pressures up to about 56 GPa using a membrane diamond anvil cell. A phase transition to a collapsed tetragonal phase…

The vibrational and structural properties of a hydrogen-rich Group IVa hydride, Ge(CH$_3$)$_4$, are studied by combining Raman spectroscopy and synchrotron X-ray diffraction measurements at room temperature and at pressures up to 30.2 GPa.…

Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…

We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…

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…

The exploration of superconductivity dominated by structural units is of great interest in condense matter physics. MgB2, consisting of graphene-like B, becomes a typical representative of traditional superconductors. Phosphorus…

In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…

We have investigated heteroepitaxial films of Sm-doped BiFeO3 with a Sm-concentration near a morphotropic phase boundary. Our high-resolution synchrotron X-ray diffraction, carried out in a temperature range of 25C to 700C, reveals…

The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…

Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…

Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…

Density-functional calculations are presented for high-pressure structural phases of S and Se. The structural phase diagrams, phonon spectra, electron-phonon coupling, and superconducting properties of the isovalent elements are compared.…

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…

In this article, a brief introduction is first given on infrared studies of materials at high pressures using a diamond anvil cell. Then, our recent results of high-pressure infrared studies are described for Mg$_2$Si, InAs, and InSb. For…

The effects of pressure up to $\sim 20$ kbar, on the structural phase transition of SrFe$_2$As$_2$ and lightly Sn-doped BaFe$_2$As$_2$, as well as on the superconducting transition temperature and upper critical field of…

At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…