ab initio calculations – TechConnect Briefs

Predictive Process Simulation and Ab-initio Calculation of the Physical Volume of Electrons in Silicon

Windl W., Daw M.S., Ohio State University, US

Recently, we have presented the development of a complete predictive simulation capability for the effects of general anisotropic nonuniform stress on dopant diffusion in silicon [M. Laudon, N. N. Carlson, M. P. Masquelier, M. S. [...]

Predictive Process Simulation and Ab-initio Calculation of the Physical Volume of Electrons in Silicon

Windl W., Daw M.S., Ohio State University, US

Recently, we have presented the development of a complete predictive simulation capability for the effects of general anisotropic nonuniform stress on dopant diffusion in silicon [M. Laudon, N. N. Carlson, M. P. Masquelier, M. S. [...]

Ab Initio Molecular Dynamics Study of the Pressure Induced Phase Transformations in Cristobalite

Klug D.D., Rousseau R., Uehara K., Bernasconi M., Tse J.S., National Research Council of Canada, CA

The mechanism for the pressure induced transformation of cristobalite to stishovite and post-stishovite phases has been obtained from constant pressure ab initio molecular dynamics simulations. The cristobalite to stishovite transformation is found to be a [...]

Phase Stability and Thermoelectric Properties of Alkali-Metal Doped Group IV Clathrate Compounds

Rousseau R., Toderov E., Uehara K., Tse J.S., National Research Council of Canada, CA

The relationship between phase stability and structure of alkali metal doped clathrate compounds of C, Si and Ge is investigated by a combination of first principles band structure calculations and qualitative tight binding theory. The [...]