相关论文: First-principles calculations of a high-pressure s…
We report the effect of high pressure on the superconducting, vortex pinning, and structural properties of a polycrystalline non-centrosymmetric superconductor Re6Hf. The superconducting transition temperature, Tc, reveals a modest decrease…
Towards the feasibility study of the electroweak baryogenesis in realistic technicolor scenario, we investigate the phase structure of (2+Nf)-flavor QCD, where the mass of two flavors is fixed to a small value and the others are heavy. For…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
Motivated by the ambiguous experimental data for the superconducting phase in silane (SiH$_{4}$), which may originate from the platinum hydride (PtH), we provide a theoretical study of the superconducting state in the latter alloy. The…
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…
Superconducting transition under pressure ($P$) has been investigated for optimum-doped $R$FeAsO$_{\rm 1-x}$F$_{\rm x}$ ($R$=La, Ce$-$Sm) by dc magnetization measurements. For $R$=La, $T_{\rm c}$ is found to be pressure independent up to…
The orthorhombic phase of Si-doped Fe carbide is synthesized at high pressures and temperatures using laser-heated diamond anvil cell (LHDAC), followed by its characterization using X-ray diffraction (XRD) measurements, Transmission…
High pressure structural distortions of the hexagonal close packed (hcp) element zinc have been a subject of controversy. Earlier experimental results and theory showed a large anomaly in lattice strain with compression in zinc at about 10…
Metal carbides have attracted a great deal of attention due to their diverse geometric motifs, remarkable physicochemical properties, and widespread practical applications. However, there is still a lack of systematic understanding…
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…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When…
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the experimental results reported contrary findings, with no…
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
The martensitic {\alpha} --> {\omega} transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
The binary polyhydrides of heavy rare earth lutetium that shares a similar valence electron configuration to lanthanum have been experimentally discovered to be superconductive. The lutetium polyhydrides were successfully synthesized at…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
Plastic strain-induced phase transformations (PTs) and chemical reactions under high pressure are broadly spread in modern technologies, friction and wear, geophysics, and astrogeology. However, because of very heterogeneous fields of…