Related papers: Pressure-induced structural transitions in MgH${_2…
Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg$_2$GeO$_4$ using diamond anvil cell experiments combined with synchrotron x-ray diffraction and computations…
We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
High pressure x-ray diffraction up to 30 GPa and resonant emission x-ray spectroscopy and partial fluorescence yield x-ray absorption spectroscopy up to 52 GPa were used to study how the structural and electronic properties of UTe$_2$…
Reversible hydrogen uptake and the metal/dielectric transition make the Mg/MgH$_2$ system a prime candidate for solid state hydrogen storage and dynamic plasmonics. However, high dehydrogenation temperatures and slow dehydrogenation hamper…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
We present a systematic pressure study of poly- and single crystalline SrFe2As2 by electrical resistivity and X-ray diffraction measurements. SrFe2As2 exhibits a structural phase transition from a tetragonal to an orthorhombic phase at…
Studies of the behaviour of solids at ultra-high pressures, those beyond 200 GPa, contribute to our fundamental understanding of materials properties and allow an insight into the processes happening at such extreme conditions relevant for…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-$T_c$ phases only exist at extremely high pressures,…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
High pressure in-situ synchrotron X-ray diffraction experiments were performed on Ag2Te up to 42.6 GPa at room temperature and four phases were identified. Phase I ({\beta}-Ag2Te) transformed into phase II at 2.4 GPa, and phase III and…
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…
We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…
The temperature and pressure dependent electrical resistivity rho(T,P) studies have been performed on BaMn2As2 single crystal in the 4.2 to 300 K range upto of 8.2 GPa to investigate the evolution of its ground state properties. The rho(T)…
Uranium ditelluride (UTe$_2$) has attracted recent interest due to its unique superconducting properties, which include the potential for a topological odd-parity superconducting state. Recently, ac-calorimetry measurements under pressure…
The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…
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…