Under high pressure, triply bonded molecular nitrogen dissociates into singly bonded polymeric nitrogen, a potential high-energy-density material. The discovery of stable high-pressure forms of polymeric nitrogen is of great interest. We report the st . . .

Using the linearized muffin-tin orbital (LMTO) method within both the atomic sphere approximation and full potential (FP) implementations and within the local spin-density-functional method and a supercell approach, we study the magnetic properties of . . .

The surface of the AlGaN barrier layer in AlGaN/GaN high electron mobility transistors has strong and hitherto unexplained effects on transistor characteristics. Indeed, it has been cited as the source of the two-dimensional electron gas at the AlGaN/ . . .

The electronic structure and the magnetic properties of Mn3GaN are studied as a function of lattice constant and are compared with those of Mn4N. The local moments on the Mn atom in Mn3GaN and the face centered Mn atoms in Mn4N show very similar value . . .

Trapping of electrons in stacking fault (SF) interface states may lower the energy of a SF more than it costs to form the SF. This '' electronic stress '' driving force for SF expansion is evaluated for single and double stacking faults in 4H-SiC in t . . .

Electric-field-induced magnetic switching can lead to a new paradigm of ultra-low power nonvolatile magnetoelectric random access memory (MeRAM). To date the realization of MeRAM relies primarily on ferromagnetic (FM) based heterostructures which exhi . . .

The dependence of electron density (ns) on AlGaN barrier thickness (dAlGaN) was studied for AlGaN/GaN single heterostructures whose dAlGaN was controlled by low-power Cl-based reactive ion etching (RIE) instead of growth. The samples showed a constant . . .

Using density functional calculations, it is shown that pure MnN is stable in zincblende rather than in the experimentally reported distorted rocksalt structure. However, about 4% N vacancies are found to stabilize the rocksalt structure. It is found . . .

First-principles calculations are presented for the V-Zn and V-Ge cation vacancies and the Zn-Ge and Ge-Zn antisites in ZnGeP2, using full-potential linearized muffin-tin orbital method supercell calculations in the local-density approximation to dens . . .

The pressure dependences of the elastic constants and the sound velocities are calculated from first principles for 3C-SiC in the range 0-100 GPa. The sound velocities are found to decrease with increasing pressure for the lowest transverse acoustic ( . . .