Search found 2 matches

by zeeshan039
Mon Aug 28, 2017 3:13 pm
Forum: Bader
Topic: How to find material's bonding strength by Bader charge analysis?
Replies: 1
Views: 10808

How to find material's bonding strength by Bader charge analysis?

I am interested to find the Bimetallic material's bonding strenght. I have found convalent and mettalic bonding in Fe4Al13 through elecron localization function and charge density difference method. Now is it possible to calculate bonding strength of this material using bader charge analysis?
by zeeshan039
Fri Aug 11, 2017 11:31 am
Forum: Bader
Topic: How to perform Bader charge analysis for metallic interface?
Replies: 0
Views: 19228

How to perform Bader charge analysis for metallic interface?

I want to calculate charge density difference (CDD) for Al and Fe interface.  For the direct calculation of CDD it is necessary to determine charge density of constituent blocks in the same real space points (FFT grid) where the whole system is determined. This requirement implies the calculation of...