相关论文: Two New Molecular Nitrogen Phases near Megabar Pre…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
We use a variational technique to study the many-body phase diagram of electrons and holes in $n$-doped and $p$-doped monolayer transition metal dichalcogenides (TMDs). We find a total of four different phases. $i$) A fully spin polarized…
The methyl groups in hexamethylbenzene C$_6$(CH$_3$)$_6$ become magnetically ordered at the molecular level below 118 K. This is also near the temperature at which the system structurally transitions from triclinic to a unique near-cubic…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
We investigate the feasibility of four-connected nets as hypothetical zinc cyanide polymorphs, as well as their thermal and mechanical properties, through quantum chemical calculations and molecular dynamics simulations. We confirm the…
Materials with nanoscale phase separation are considered. A system representing a heterophase mixture of ferromagnetic and paramagnetic phases is studied. After averaging over phase configurations, a renormalized Hamiltonian is derived…
We report the nematic and smectic ordering in a new aqueous suspension of monolayer $\alpha$-Zirconium phosphate platelets possessing a high polydispersity in diameter but uniform thickness. We observe an isotropic--nematic transition as…
Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain of isolated N ions, N2 dimers,…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
Relying upon the usefulness of the \mu-\tau symmetry, we find a new type of neutrino mass texture with a single phase parameter \delta that describes maximal atmospheric neutrino mixing and Dirac CP violation due to the presence of \delta.…
Diffusion couples Zn/CuxTiy were prepared by the melting contact method and then annealed at 663K for various times. Using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), we discovered 7 new systems, i.e.…
The basic known and hypothetic one- and two-element phases of the B-C-N-O system (both superhard phases having diamond and boron structures and precursors to synthesize them) are described. The attention has been given to the structure,…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
Single-layer diamond or diamane is substituted by N atoms assisting the diamond-like structure to be stabilize without any passivation. One fourth of N substitution in diamane, vertically stacking as NCCC, is found to be stable by surface…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We report the simultaneous measurement of the structural and electronic components of the metal-insulator transition of VO$_2$ using electron and photoelectron spectroscopies and microscopies. We show that these evolve over different…
We study the dynamics of inorganic antiferroelectric nanoclusters formed during an order-disorder transition and demonstrate the coexistence of the two phases in a region of 2-3 K around the transition temperature TN~215 K. Single crystals…