QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on April 6, 2019, 18:01

Title: Mobility
Post by: Dipankar Saha on April 6, 2019, 18:01

What is_
"mobility calculation with isotropic scattering" ? Can you provide references?

Thanks and Regards_
Title: Re: Mobility
Post by: Petr Khomyakov on April 8, 2019, 11:15
See our documentation at  https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html.

"The implementation in QuantumATK of the isotropic scattering rate method essentially follows BoltzTrap, Ref. [MS06]. Major differences to the description in Ref. [MS06] are:

QuantumATK allows for an energy dependent inverse relaxation time.
The band velocities in QuantumATK are calculated using first order perturbation theory and are thus exact and without any problems at band crossings. The energy integrations are performed using the tetrahedron method [BJA94].

[BJA94]   P. E. Blöchl, O. Jepsen, and O. K. Andersen. Improved tetrahedron method for brillouin-zone integrations. Phys. Rev. B, 49:16223–16233, Jun 1994. doi:10.1103/PhysRevB.49.16223.
[MS06]   (1, 2) Georg K.H. Madsen and David J. Singh. Boltztrap. a code for calculating band-structure dependent quantities. Computer Physics Communications, 175(1):67 – 71, 2006. doi:http://dx.doi.org/10.1016/j.cpc.2006.03.007."

For the physical meaning of isotropic/constant relaxation time, you may consult some textbook on Solid State Physics, e.g., by Aschcroft & Mermin.
Title: Re: Mobility
Post by: Dipankar Saha on April 8, 2019, 13:45
Thank you Petr !!  :)