QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Lopa on February 28, 2018, 03:46

Title: Calculation of Fermi Velocity
Post by: Lopa on February 28, 2018, 03:46

I am currently using perpetual license of Quantumwise ATK version 2016.4.

I am simulating a graphene supercell and examining electronic properties. we have chosen slater koster calculator.

This is in reference to the paper in Computational Materials Science Vol - 141 (2018), Pg 353-359.

Want to calculate the Fermi velocity of graphene  supercell. Also want to calculate quantum capacitance.

Request the procedure.

Title: Re: Calculation of Fermi Velocity
Post by: Jess Wellendorff on March 1, 2018, 14:18

Fermi velocity, refer to the ATK Manual https://docs.quantumwise.com/manuals/Types/calculateVelocity/calculateVelocity.html (https://docs.quantumwise.com/manuals/Types/calculateVelocity/calculateVelocity.html) Please see previous Forum posts
https://quantumwise.com/forum/index.php?topic=4960.msg21465#msg21465 (https://quantumwise.com/forum/index.php?topic=4960.msg21465#msg21465)
https://quantumwise.com/forum/index.php?topic=3337.msg15413#msg15413 (https://quantumwise.com/forum/index.php?topic=3337.msg15413#msg15413)

As for quantum capcitance, your quesation is a bit vague on the details, but we have a tutorial on atomic-scale capacitance: https://docs.quantumwise.com/tutorials/atomic-scale_capacitance/atomic-scale_capacitance.html (https://docs.quantumwise.com/tutorials/atomic-scale_capacitance/atomic-scale_capacitance.html)

Title: Re: Calculation of Fermi Velocity
Post by: Petr Khomyakov on March 1, 2018, 16:22

Quote from: Lopa on February 28, 2018, 03:46

Also want to calculate quantum capacitance.

You can calculate it using the formula in the reference paper you have mentioned in your post.