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Bader Analysis of Electron Densities in Compound and Single Atom Structures

This document outlines the methodology for performing Bader analysis to compare the electron densities of single atoms within a compound to that of the compound itself. The procedure begins with a static calculation on the target structure, followed by a detailed Bader analysis. Static runs are performed on individual atoms in their respective positions within the compound, and the resulting electron densities are combined for further analysis. Specific INCAR settings are provided to ensure optimal precision for calculations related to Bader analysis.

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Bader Analysis of Electron Densities in Compound and Single Atom Structures

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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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