Local density of state for a unit cell

[Trung Phuc]

Dear QuantumATK staffs,
From online tutorials and documentation of QuantumATK, I know that it is possible to calculate Local Device Density of State for a device configuration. However, I did  not find solutions for Local Density of states of a unit cell.
Please help me to solve my problem.
Thank you so much for your attention.
Trung Phuc.

[Petr Khomyakov]

You can use projected density of states, see https://docs.quantumwise.com/manual/Types/ProjectedDensityOfStates/ProjectedDensityOfStates.html - this analysis object is also available through the NanoLab GUI. You can project on elements, orbitals, or single atoms or groups of atoms (tags). For the latter, you should create tags for each group of atoms (e.g., when you build the structure, or you can also add tags later directly in the script) on which you want to project DOS, and then select project on tags in the PDOS analysis object in the GUI.

[Trung Phuc]

Dear Petr Khomyakov,
Thank you for your answer. I have already used PDOS. However, PDOS is just a function  of energy. What I would like to investigate is LDOS, a function of coordinate and energy, especially a specific energy.
Could  you recommend me the other suggestions?
I attached my unit cell below. I have a idea that Do I treat my unit cell as a device like this to obtain LDOS?
Trung Phuc.

[Petr Khomyakov]

For bulk configuration, one cannot calculate PLDOS like it is done for device configuration. As I said you may still get atom- or atomic layer resolved DOS, meaning that you can get dependence of DOS in certain directions by projecting on atomic layers, i.e., calculating a set of PDOS plot for each layer (given with a tag).   

Alternatively, you can build a perfect device from your unit cell and do device calculations. In this case, you will be able to compute PLDOS as usual.