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Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Nov 11, 2010 Theory- Bader Analysis -> FCC This is version 2 with larger NG(X,Y,Z)F values for more accurate charge density grids. Pre-Procedure.

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332 views • 15 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Nov 11, 2010 Theory- Bader Analysis -> FCC. Procedure. Static Calculations of the 4 FCC structures were computed Calculations were done on a Gamma 9X9X9 grid An extra flag was used in the INCAR file: LAECHG = .TRUE.

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262 views • 12 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Nov 11, 2010 Theory- Si an exploration of what is a bond via charge density. Procedure. Static Calculations of the 4 FCC structures were computed from accurate relaxation (see previous weeks precentation )

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281 views • 11 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 2, 2010 Theory- Bader Analysis. Add electron densities from single atoms together and compare to the compounds electron structure. Procedure. Perform a static calculation on the target structure.

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183 views • 8 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 2, 2010 Theory- Bader Analysis. Add electron densities from single atoms together and compare to the compounds electron structure. Procedure. Perform a static calculation on the target structure.

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163 views • 8 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis. Procedure. Break the symmetry of Si by adding a slight atomic shift in POSCAR Perform a static calculation on the target structure. Calculate the bader analysis for the compound.

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166 views • 7 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 9, 2010 Theory- Si. Symmetry break bader analysis. Procedure. Break the symmetry of Si by adding a slight atomic shift in POSCAR Perform a static calculation on the target structure. Calculate the bader analysis for the compound.

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165 views • 7 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 16, 2010 Theory- NaCl - Bader tests. What does a very ionic structure look like?. Procedure. A NaCl example can be downloaded from: http://theory.cm.utexas.edu/bader/

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133 views • 5 slides
Electron poor materials research group

Electron poor materials research group

Electron poor materials research group. Group meeting Dec 16, 2010 Theory- NaCl - Bader tests. What does a very ionic structure look like?. Procedure. A NaCl example can be downloaded from: http://theory.cm.utexas.edu/bader/

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107 views • 5 slides

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