Related papers: Exotic stable calcium carbides: theory and experim…
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…
Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type…
Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…
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 immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
Recent discovery of superconductive rare earth/actinide superhydrides has ushered in a new era of superconductivity research at high pressures. This distinct type of clathrate metal hydrides was first proposed for alkaline-earth-metal…
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…
Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…
The structural evolution of two selected compositions of Yttria-Stabilized Zirconia (YSZ), with 3mol% (3YSZ) and 8mol% (8YSZ) of Y2O3, have been investigated under pressure using in-situ synchrotron X-ray diffraction (XRD) and Raman…
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase…
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 influence of Ca substitution on the superconducting properties of polycrystalline R1-xCaxBa2Cu3Oz (R = Eu, Gd, Er; x=0; 0.2; 0.25 and 0.3) samples has been studied by X-ray powder diffraction, ac susceptibility and dc magnetization…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…
Layered CoO$_2$ is of great interest for its promising properties but is meta-stable in its bulk form. CoO$_2$ was synthesized by converting the quasi-one-dimensional crystal structure of bulk Ca$_3$Co$_2$O$_6$ via a hydrothermal treatment.…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understand the rationale for this observation. The critical…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
Recent high-pressure studies found that superconductivity can be achieved under very low pressure in the parent iron arsenide compound CaFe2As2, although details of the sharpness and temperature of transitions vary between liquid medium and…
A search for superconductivity has been carried out on the hexagonal polymorph of Laves-phase CaLi2, a compound for which Feng, Ashcroft, and Hoffmann predict highly anomalous behavior under pressure. No superconductivity is observed above…