相关论文: High-pressure BaCN$_2$ phases explored by genetic …

We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…

Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…

The structural properties of Na2RuO3 under pressure are studied using density functional theory within the generalized gradient approximation (GGA). We found that one may expect a structural transition at ~ 3 GPa. This structure at the…

A new boron-rich ternary phase, Mg4Fe1.1B13.9, was discovered in the Mg-Fe-B-N quaternary system. This novel phase appears in the form of plate-like shaped crystals formed on the surface of Fe-substituted MgB2 during high-pressure,…

Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…

Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…

A new extended solid nitrogen, referred to post-layered-polymeric nitrogen (PLP-N), was observed by further heating the layered-polymeric nitrogen (LP-N) to above 2300 K at 161 GPa. The new phase is found to be very transparent and exhibits…

The structure of dielectric perovskite BaZrO$_3$, long known to be cubic at room temperature without any structural phase transition with variation of temperature, has been recently disputed to have different ground state structures with…

Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…

The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…

Phase diagram of the ground states of DNA in a bad solvent is studied for a semi-flexible polymer model with a generalized local elastic bending potential characterized by a nonlinearity parameter $x$ and effective self-attraction promoting…

The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…

By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…

Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…

Hexagonal boron nitride (hBN) presents valuable intrinsic properties and attracts considerable attention for the development of novel two-dimensional (2D) materials-based technologies. Even though huge efforts have been made to improve the…

Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…

We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…

Exotic quantum phenomena often emerge near an electronic delocalization transition (EDT) from an antiferromagnetic insulating phase to a strongly correlated metallic state under pressure. We report the pressure-induced structural and…

The folding transition of biopolymers from the coil to compact structures has attracted wide research interest in the past and is well studied in polymer physics. Recent seminal works on DNA in confined devices have shown that these long…