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QuantumATK => General Questions and Answers => Topic started by: Jyotirmoy Deb on September 25, 2020, 15:55

Title: Band Decomposed charge density of valence band and conduction band
Post by: Jyotirmoy Deb on September 25, 2020, 15:55

I am interested to calculate the band decomposed charge density of valence band (VB) and conduction band (CB) as shown in the paper (J. Phys. Chem. C 2019, 123, 4567−4573). My system contains only carbon atoms with three different coordination and are represented by C1 (4 coordinated), C2 (3 coordinated) and C3 (two coordinated) and to check which atom is contributed in VB and CB.  I have not found any direct analysis tool to perform this in ATK. However, I have performed Bloch state calculation as per the suggestion mentioned in the ATK forum. I have plotted the isosurface plot of Bloch state (BlochState.png) and observed that phase (radian) is plotted but I am interested in the electron density (Å^-3).
I have two queries in this regard,
(a)   Could you please explain how I can plot charge density from the Bloch state or Eigen state?
(b)    Could you please also explain what the physical interpretation of the BlochState plot is?

I am eagerly waiting for the response. Kindly note that I have communicated a paper and in the revision, reviewer asked to give the electron density plot of VB and CB.

Title: Re: Band Decomposed charge density of valence band and conduction band
Post by: Jess Wellendorff on September 28, 2020, 11:06

Please post the question in the public forum, so that more people are available to answer.