All of DSpace

Browsing by Subject "Crystal atomic structure"

Now showing items 1-2 of 2

    • The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective 

      Papadopoulou K.A., Chroneos A., Christopoulos S.-R.G. (2022)
      Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, ...

    • Theoretical investigation of nitrogen-vacancy defects in silicon 

      Potsidi M.S., Kuganathan N., Christopoulos S.-R.G., Sarlis N.V., Chroneos A., Londos C.A. (2022)
      Nitrogen-vacancy defects are important for the material properties of silicon and for the performance of silicon-based devices. Here, we employ spin polarized density functional theory to calculate the minimum energy ...