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exercises:2016_uzh_cmest:defects_in_graphene

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exercises:2016_uzh_cmest:defects_in_graphene [2016/11/16 09:11]
tmueller [Comparing energies]
exercises:2016_uzh_cmest:defects_in_graphene [2016/11/16 09:11] (current)
tmueller [Comparing energies]
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 Quick question: Does it matter which carbon atom you remove? (hint: what kind of boundary conditions do we impose?) Quick question: Does it matter which carbon atom you remove? (hint: what kind of boundary conditions do we impose?)
  
-Calculate the energy of the vacancy formation, that is $E_v = E_2 - (N-1)/N \cdot E_1$ where $E_1$ is the energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms.+Calculate the energy of the vacancy formation, that is $E_v = E_2 - \frac{N-1}{N\cdot E_1$ where $E_1$ is the energy of the complete system, $E_2$ that of the system with a vacancy and $N$ the number of atoms.
  
 ===== Analyze the PDOS ===== ===== Analyze the PDOS =====
exercises/2016_uzh_cmest/defects_in_graphene.txt ยท Last modified: 2016/11/16 09:11 by tmueller