Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls–Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an . . .

The interfacial phase-change memory (iPCM) GeTe/Sb2Te3, a promising candidate for the next generation nonvolatile random-access memories, exhibits fascinating topological properties. Depending on the atomic-layer-stacking sequence of the GeTe block, t . . .

Ab initio electronic structure calculations reveal that tetragonal distortion has a dramatic effect on the relative stability of the various magnetic structures (C-, A-, G-, A ′ -AFM, and FM) of FeRh giving rise to a wide range of novel stable/metasta . . .

The emergence of superconductivity in doped Mott insulators has been debated for decades. In this paper, we report the theoretical discovery of a time-reversal symmetry breaking superconducting ground state in the doped Mott insulator (described by th . . .

Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 gcm−3. At 4000 K, we observe the transformation into a metallic, po . . .

Materials with large magnetocrystalline anisotropy and strong electric field effects are highly needed to develop new types of memory devices based on electric field control of spin orientations. Instead of using modified transition metal films, we pr . . .

By first-principles calculation based on the density functional theory (DFT) with the modified Becke-Johnson local density approximation plus Hubbard U (MBJLDA+U), we studied the band structures of the Yb chalcogenides YbO and YbS under ambient and hi . . .