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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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Electron poor materials research group

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  1. 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.

  2. Procedure • Perform a static calculation on the target structure. • Calculate the bader analysis for the compound. • Now do static runs on single atoms within the compound in the exact position that they are in in the compound. • Add the single atom electron densities together and then perform the bader analysis on this charge density.

  3. INCAR_static System = Si SIGMA = 0.01 #RECOMMENDED MINIMUM SETUP PREC = ACCURATE #PRECISION ENCUT = 320 LREAL = .FALSE. #.FALSE. MEANS USE RECIPROCAL LATTICE ISMEAR = 0 #USE GAUSSIAN SMEARING #FOR GW CALCULATIONS #LOPTICS = .TRUE. #NBANDS = 96 #FOR BADER ANALYSIS LAECHG=.TRUE. NGXF = 120 #USE 6X NGX for bader analysis NGYF = 120 NGZF = 120

  4. Si:ACF.dat, Single and Compound ADD SINGLE # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 4.0421 1.1065 20.6632 2 1.3672 1.3672 1.3672 3.9579 1.1051 20.2267 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000 COMPOUND # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 3.9681 1.1316 20.2891 2 1.3672 1.3672 1.3672 4.0319 1.1051 20.6007 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

  5. Si - Single and Compound Charge Density Isosurfaces at the same charge density (0.35). White - compound Teal - sum(single)

  6. GaAs:ACF.dat, Single and Compound ADD SINGLE # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 2.8735 1.1371 21.0092 2 1.4409 1.4409 1.4409 5.1265 1.2202 26.8522 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000 COMPOUND # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 0.0000 0.0000 0.0000 2.3763 1.0539 18.1315 2 1.4409 1.4409 1.4409 5.6237 1.2766 29.7299 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0000 VACUUM VOLUME: 0.0000 NUMBER OF ELECTRONS: 8.0000

  7. GaAs - Single and Compound Charge Density Isosurfaces at the same charge density (0.35). White - compound Teal - sum(single)

  8. GaAs - Compound Charge Density Isosurface and the bader atom index “planes”.

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