QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on November 25, 2024, 15:11

Title: Query Regarding Transmission Spectra Analysis Features in QuantumATK
Post by: Jahanzaib on November 25, 2024, 15:11

The FatBandstructure is used to visualize the contribution of different orbitals to the band structure of a bulk system. For Transmission Spectra analysis, what features or tools does QuantumATK support to facilitate comparison with Transmission Spectra results? Need suggestion please

Title: Re: Query Regarding Transmission Spectra Analysis Features in QuantumATK
Post by: Anders Blom on November 28, 2024, 01:16

There are different ways depending on what kind of system you are looking at, but fundamentally it's quite similar to the bulk case, except you have more "materials" involved. If your central region e.g. has a molecule and you are transporting through that, you want to compare the transmission peaks to the molecular eigenvalues (HOMO, LUMO, etc). If it's a bulk structure ABC you need to compare the DOS and projected DOS between all 3 materials.

I would suggest looking at published articles involving similar systems as yours, and checking what analysis they do. If you have trouble carrying that out in the code you can ask more specific questions.