Related papers: Exotic behavior and crystal structures of calcium …
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…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Cerium is a fascinating element due to its diverse physical properties, which include forming various crystal structures ($\gamma$, $\alpha$, $\alpha^{'}$, $\alpha^{''}$ and $\epsilon$), mixed valence behavior and superconductivity, making…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations within semi-local approximation showed that this SC phase…
We measured the pressure dependence of in-plane resistivity $\rho_{ab}$ in the recently-discovered iron-based superconductor Ca$_{10}$(Ir$_{4}$As$_{8}$)(Fe$_{2-x}$Ir$_{x}$As$_{2}$)$_{5}$, which shows a unique structural phase transition in…
Using a membrane-driven diamond anvil cell and both ac magnetic susceptibility and electrical resistivity measurements, we have characterized the superconducting phase diagram of elemental barium to pressures as high as 65 GPa. We have…
Pressure can tune material's electronic properties and control its quantum state, making some systems present disconnected superconducting region as observed in iron chalcogenides and heavy fermion CeCu2Si2. For CaC6 superconductor (Tc of…
Electrical resistivity measurements on a single crystal of the heavy-fermion superconductor CeCoIn_5 at pressures to 4.2 GPa reveal a strong crossover in transport properties near P^* \approx 1.6 GPa, where T_c is a maximum. The…
The recent report of pressure-induced structure transition and signature of superconductivity with Tc = 80 K above 14 GPa in the La3Ni2O7 crystals has garnered considerable attention. To further elaborate this discovery, we carried out…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa have been determined. The numerical analysis by using the Eliashberg equations in the mixed representation has been conducted. It has been…
Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt), in particular, is normally considered to be unreactive and is therefore not expected to form…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically stable Sr-C compounds under pressure (up to 100 GPa) using the…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…