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Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
The pressure-induced structural transition from graphite to diamond is investigated by semi-empirical molecular dynamics simulation. The result shows that the graphite-diamond transition is a cooperative process with large fluctuation. We…
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH$_8$ phase, we find that the…
Theoretical predictions of pressure-induced phase transformations often become long-standing enigmas because of limitations of contemporary available experimental possibilities. Hitherto the existence of a non-icosahedral boron allotrope…
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB$_8$C, XB$_7$C$_2$,…
We report measurements of the electrical conductivity of a liquid alkali metal - lithium - at pressures up to 1.8 Mbar and fourfold compression, achieved through shock compression experiments. We find that the results are consistent with a…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…
We report measurements of the electrical resistivity and ac magnetic susceptibility of single crystalline LaPt$_2$Si$_2$ under pressure, in order to investigate the interplay of superconductivity and CDW order. LaPt$_2$Si$_2$ exhibits a…
Four sp3 carbon allotropes with six, eight, and 16 atoms per primitive cell have been derived using a combination of metadynamics simulations and topological scan. A chiral orthorhombic phase oC16 (C2221) was found to be harder than…
Laser heating of rhenium in a diamond anvil cell to 3000 K at about 200 GPa results in formation of two previously unknown rhenium carbides, hexagonal WC-type structured ReC and orthorhombic TiSi2-type structured ReC2. The Re-C slid…
The increasing worldwide energy consumption calls for the design of more efficient energy systems. Thermoelectrics could be used to convert waste heat back to useful electric energy if only more efficient materials were available. The ideal…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…
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…
Ambient pressure studies on high purity single crystals of the stoichiometric 4f-electron metal CeNi2Ge2 reveal anomalous low temperature forms of the resistivity which challenge our understanding of the metallic state. Comparisons are made…