Related papers: Exotic stable calcium carbides: theory and experim…
Boron carbide is a ceramic material with unique properties widely used in numerous, including armor, applications. Its mechanical properties, mechanism of compression, and limits of stability are of both scientific and practical value.…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Recently BCS superconductivity at 203 K has been discovery in a highly compressed hydrogen sulfide. We use first-principles calculations to systematically examine the effects of partially substituting the chalcogen atoms on the…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
The high-pressure behavior of monoclinic VO$_2$ is revisited by a combination of Raman spectroscopy and X-ray diffraction on a single crystal under hydrostatic conditions at room temperature. A soft mode is observed up to P$_c$ = 13.9(1)…
BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from…
We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe2As2, BaFe2As2, and (Ba0.55K0.45)Fe2As2, by means of measurements of electrical…
The nonstoichiometric NaxCoO2 system exhibits extraordinary physical properties that correlate with temperature and Na concentration in its layered lattice without evident long-range structure modification when conventional crystallographic…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
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…
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
TaAs as one of the experimentally discovered topological Weyl semimetal has attracted intense interests recently. The ambient TaAs has two types of Weyl nodes which are not on the same energy level. As an effective way to tune lattice…
Calcite has the ability to host large amounts of intracrystalline inclusions, a phenomenon that is known to be the case in biominerals and has been demonstrated in bio-inspired synthetic systems. In this study, we focused on barium as the…
Calcium carbonate (CaCO3) was synthesized from diverse water-free alcohol solutions, resulting in the formation of vaterite and calcite precipitates, or stable particle supensions, with dimension and morphology depending upon the condition…
Here we present the superconducting property and structural stability of kagome CsV3Sb5 under in-situ high pressures. For the initial SC-I phase, its Tc is quickly enhanced from 3.5 K to 7.6 K and then totally suppressed at P~10 GPa.…
Using density functional theory we investigate the occurrence of superconductivity in AC$_6$ with A=Mg,Ca,Sr,Ba. We predict that at zero pressure, Ba and Sr should be superconducting with critical temperatures (T$_c$) 0.2 K and 3.0 K,…
Pursuing higher-temperature superconductors under ambient pressure continues to be a prominent topic in materials discovery. Isomorphic structures like MgB2 exhibit potential for conventional BCS-type superconductivity, but their transition…
In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…
As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…