Tin–Selenium Compounds at Ambient and High Pressures

Novel lithium-nitrogen compounds at ambient and high pressures

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 isolated N atoms, N2 dimers, polyacetylene-like N chains and N5 rings, respectively. The structure of Li13N consists of Li atoms and Li12N icosahedra (with N atom in the center of the Li1...

Backbone NxH compounds at high pressures.

Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first-principles theoretical structure predictions to investigate mixtures of N2 and H2 up to 55 GPa. Our experiments show the formation of structurally complex van der Waals compounds [see also D. K. Spaulding et al., Nat. Commun. 5, 5739 (2014)] above 10 GPa. However, we found that these NxH (0.5 ...

Optical properties of Bi2Te2Se at ambient and high pressures

The temperature dependence of the complex optical properties of the three-dimensional topological insulator Bi2Te2Se is reported for light polarized in the a-b planes at ambient pressure, as well as the effects of pressure at room temperature. This material displays a semiconducting character with a bulk optical gap of Eg 300 meV at 295 K. In addition to the two expected infrared-active vibrati...

Calcium peroxide from ambient to high pressures.

Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2 structures very close in enthalpy, with the ground-state structure dependent on the choice of exchange-correlation functional. Further stable structures for CaO2 wit...

Adsorption at High Pressures