point defects – TechConnect Briefs

Modeling the hydrogen and oxygen atoms interaction with the defects on a diamond surface

Lvova N.А., Ponomarev O.V., Ryazanova A.I., Moscow Institute of Physics and Technology (State University), RU

Diamond is a material comprising a number of unique properties. Some properties of diamond are of particular interest, namely: high thermal conductivity, high refractive index, transparency in a wide range of wavelengths, chemical inertness, and [...]

Computer Simulations of CrO2 as a Spin Polarized Material for Spintronics

Kaur R., Mallia G., Yates K.A., Harrison N.M., Imperial College London, UK

Despite theoretical predictions of chromium dioxide being a half-metallic ferromagnet. Devices based on chromium dioxide have performed poorly. One major issue is the influence of defects on the electronic structure and magnetic properties as well [...]

Phonon Scattering in Doped Silicon by Molecular Dynamics Simulation

Yao M., Watanabe T., Phillpot S.R., Schelling P.K., Keblinski P., Cahill D.G., University of Florida, US

Molecular dynamics simulation is used to study the scattering of phonon wave packets of well–defined frequency . The simulation system is 22 unit cells in the direction normal to phonon propagation and 3000 unit cells [...]

Linking of Atomistic Modeling to Macroscopic Behavior for Front End Processes

Dunham S.T., Boston University, US

In this work, we review efforts to make effective use of atomistic calculations for the advancement of VLSI process simulation. We focus on front-end processes such as defect mediated dopant diffusion which play a large [...]