Author Topic: the partial charge density corresponding to the band structure  (Read 7143 times)

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Offline caocao

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Dear users
how could i calculate the partial charge density corresponding to the certain band in band structure.

Offline zh

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Re: the partial charge density corresponding to the band structure
« Reply #1 on: November 21, 2011, 09:33 »
The concept of the partial charge density of a given band or eigenvalue is basically the same as the local density of states.
http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.localdevicedensityofstates.html
The summing up the the local density of states for the eigenvalues at a specified band will give the band-decomposed partial charge density.

Offline caocao

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Re: the partial charge density corresponding to the band structure
« Reply #2 on: November 21, 2011, 10:56 »
thanks for your kind reply, could i make the input file by using VNL?
if i want to calculate the partial charge density corresponding to the defect state in band structure,
how can i know the  Eigenstate of this defect state?

Offline caocao

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Re: the partial charge density corresponding to the band structure
« Reply #3 on: November 21, 2011, 11:57 »
and what is the different between the isosurface of certain eigenstate and the partial charge density corresponding to certain band in band structure

Offline zh

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Re: the partial charge density corresponding to the band structure
« Reply #4 on: November 22, 2011, 12:54 »
Actually, the partial charge density is the squared eigenstate for a given k and eigenvalue.

Offline zh

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Re: the partial charge density corresponding to the band structure
« Reply #5 on: November 22, 2011, 12:56 »
thanks for your kind reply, could i make the input file by using VNL?
if i want to calculate the partial charge density corresponding to the defect state in band structure,
how can i know the  Eigenstate of this defect state?

At first, you should know the band index of the defect state under study.

Offline Kim_W

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Re: the partial charge density corresponding to the band structure
« Reply #6 on: December 15, 2017, 08:32 »
Actually, the partial charge density is the squared eigenstate for a given k and eigenvalue.
What's the relationship between partical charge density and bloch states?

Offline Petr Khomyakov

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Re: the partial charge density corresponding to the band structure
« Reply #7 on: December 15, 2017, 10:59 »
The relation is exactly as described by zh, because the Bloch states are eigenstates.