Controlling anisotropic properties by manipulating the orientation of chiral small molecules.

Chiral π-conjugated molecules bring new functionality to technological applications and represent an exciting, rapidly expanding area of research. Their functional properties, such as the absorption and emission of circularly polarized light or the transport of spin-polarized electrons, are highly anisotropic. As a result, the orientation of chiral molecules critically determines the functionality and efficiency of chiral devices.

Properties of Alkaline-Earth-Metal Polynitrogen Ternary Materials at High Pressure.

We report the formation of cubic and tetragonal BaSrN at 100 GPa using an ab initio structure search method. Pressure ramping to 0 GPa reveals a reaction pressure threshold of 4.92 and 7.

Nitrogen in black phosphorus structure.

Group V elements in crystal structure isostructural to black phosphorus with unique puckered two-dimensional layers exhibit exciting physical and chemical phenomena. However, as the first element of group V, nitrogen has never been found in the black phosphorus structure. Here, we report the synthesis of the black phosphorus-structured nitrogen at 146 GPa and 2200 K.

o-C: a new sp-dominated allotrope of carbon.

We report a new allotrope of carbon predicted from first principles simulations. This allotrope is formed in a simulated conversion of two-dimensional polymeric Cprecursor subjected to uniaxial compression at high temperature. The structure is made up of 240 carbon atoms in an orthorhombic unit cell (termed as o-C) having a mixed sp/sphybridization with the ratio of about 1:5.

Formation of Stable Compounds of Potassium and Iron under Pressure.

We predict stable stoichiometric potassium-iron (K-Fe) intermetallic compounds at high pressures from first principles. Thermodynamic stability, crystal structures, and bonding properties of these compounds are also investigated. The dynamic stability of the predicted structures is established through phonon calculations while mechanical stability is established through Born-Huang stability criteria.

High-temperature shape memory loss in nitinol: a first principles study.

We have performed first-principles calculations to investigate the possibility of shape memory loss in a member of the binary smart alloy family - NiTi. A detailed analysis of the transition kinetics and dynamical pathway reveals the possibility of the B19' phase of NiTi losing its shape memory when subjected to high stress conditions and is heated above a critical temperature, Tc. The B19' phase is predicted to transform to P1[combining macron]-NiTi, which is also predicted to be dynamically stable and temperature-quench recoverable.

B1-B2 phase transition mechanism and pathway of PbS under pressure.

Experimental studies at finite Pressure-Temperature (P-T) conditions and a theoretical study at 0 K of the phase transition in lead sulphide (PbS) have been inconclusive. Many studies that have been done to understand structural transformation in PbS can broadly be classified into two main ideological streams-one with Pnma and another with Cmcm orthorhombic intermediate phase. To foster better understanding of this phenomenon, we present the result of the first-principles study of phase transition in PbS at finite temperature.