QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ash on May 19, 2012, 18:44

Title: Details upon Transmission Spectrum Calulation from ATK-DFT package
Post by: Ash on May 19, 2012, 18:44

Hi everyone,
I want to know the physics behind the calculation of Transmission Spectrum from DFT. Please give me the details or suggest me some reference paper for the same.

Title: Re: Details upon Transmission Spectrum Calulation from ATK-DFT package
Post by: Nordland on May 19, 2012, 19:36

If you want to know how the transmission spectrum is calculated, take a look in the reference manual.
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissionspectrum.html

There you will find the formula. If you are looking for a derivation of the formula you can find it in Datta's book:
http://www.amazon.com/Electronic-Mesoscopic-Semiconductor-Microelectronic-Engineering/dp/0521599431

If you are talking more about the NEGF used for calculating the everything that goes into the formula, the best source is:
http://prb.aps.org/abstract/PRB/v65/i16/e165401

Title: Re: Details upon Transmission Spectrum Calulation from ATK-DFT package
Post by: Ash on May 20, 2012, 08:27

Thanks Norland, for providing me these many resources. However I was looking at the Manual: http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissionspectrum.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissionspectrum.html) but I could only find out about the calculation of current and conductance but nothing is mentioned (No formula is given) about the calculation of Transmission Spectrum itself.

Title: Re: Details upon Transmission Spectrum Calulation from ATK-DFT package
Post by: Nordland on May 20, 2012, 19:30

Okay. If you are searching for the transmission probability, I think my best direction would be Datta's textbook on this matter.