SnS is a potential earth-abundant photovoltaic (PV) material. Employing both theory and experiment to assess the PV relevant properties of SnS, we clarify on whether SnS has an indirect or direct band gap and what is the ...

The magnetocrystalline anisotropy energy (MAE) for fcc Ni and bcc Fe is calculated as the difference of single particle energy eigenvalue sums using a tight-binding model. For nickel we predict a MAE of -0.15 eV and the ...

This dissertation explores the engineering of carbon nanotube electronic devices using atomic force microscopy (AFM) based techniques. A possible application for such devices is an electronic interface with individual bi ...

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fl ...

Spin and charge density fluctuations are important excitations in the strongly correlated systems, especially in the recently discovered high temperature superconductors. Several different theories on high temperature su ...

Radiation therapy is used in approximately half of all cancer treatments. The rapid advances in radiation therapy have led to techniques that are much more complex and therefore must be more carefully assessed for safety ...

Experimental data on the structural phase changes in zirconia are summarized. The computational techniques of molecular dynamics are reviewed and equations of motion are formulated which allow the study of phase change ...