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exercises:common:wf [2022/09/20 14:59] – jglanexercises:common:wf [2022/09/20 15:06] – jglan
Line 3: Line 3:
 The work function //W// for a given surface is defined by the difference between Fermi level and electrostatic potential in the vacuum: The work function //W// for a given surface is defined by the difference between Fermi level and electrostatic potential in the vacuum:
  
-''$W = -e\phi - E_f$''+$W = -e\phi - E_f$
  
 where $\phi$ is the electrostatic potential in the vacuum and $E_f$ is the Fermi level of the surface. where $\phi$ is the electrostatic potential in the vacuum and $E_f$ is the Fermi level of the surface.
 +
 +Those two quantities can be obtained from [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS.html| PDOS]] and [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html | V_HARTREE_CUBE]].
 +
 +One can use [[https://www.cp2k.org/tools:cubecruncher | Cubecruncher]] to compute the profile along the normal of the surface to obtained the electrostatic potential of the given surface and vacuum.
 +
 +<code>
 +cubecruncher.x -i input.cube -o output.cube -1d_profile 3 0.001
 +</code>
exercises/common/wf.txt · Last modified: 2022/10/31 18:12 by jglan