Although the Tersoff potential is one of the most widely used potentials, there are some shortcomings.
Describing the Si-Si interaction Tersoff was unable to find a single parameter set to describe well both, bulk and surface properties.
-Due to this and since the first approach labeled T1~\cite{tersoff_si1} turned out to be unstable~\cite{dodson87}, two further parametrizations exist, T2~\cite{tersoff_si2} and T3~\cite{tersoff_si3}.
+Due to this, and since the first approach labeled T1~\cite{tersoff_si1} turned out to be unstable~\cite{dodson87}, two further parametrizations exist, T2~\cite{tersoff_si2} and T3~\cite{tersoff_si3}.
While T2 describes well surface properties, T3 yields improved elastic constants and should be used for describing bulk properties.
However, T3, which is used in the Si/C potential, suffers from an underestimation of the dimer binding energy.
Similar behavior is found for the C-C interaction.
Thus, $E_{\text{b}}$ indeed can be best thought of a binding energy, which is required to bring the defects to infinite separation.
The methods presented in the last two chapters can be used to investigate defect structures and energetics.
-Therefore, a supercell containing the perfect crystal is generated in an initial process.
+Therefor, a supercell containing the perfect crystal is generated in an initial process.
If not by construction, the system should be fully relaxed.
The substitutional or vacancy defect is realized by replacing or removing one atom contained in the supercell.
Interstitial defects are created by adding an atom at positions located in the space between regular lattice sites.
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