QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 8, 2013, 15:43

Title: Effective mass in CNT
Post by: ams_nanolab on February 8, 2013, 15:43

Dear Sir,

What would be the parameters to input into the effective mass analyzer to get the effective mass of electron in  semiconducting CNT?

Title: Re: Effective mass in CNT
Post by: Anders Blom on February 8, 2013, 16:06

First, make a general band structure so you can see where the minimum is, in terms of k-points. You do not need to hit the exact right point in the Analyzer, you just need the minimum to be covered by the range k-+dk.

The analyzer automatically assigns a relative band index 0 to the lowest conduction band, so you don't have to worry about that.

Title: Re: Effective mass in CNT
Post by: ams_nanolab on February 12, 2013, 12:25

Is there a way to know the point like a data cursor or something? Say the point lies somewhere between G-Z (just saying) , how would i know the co-ordinate to input in the analyzer?

Title: Re: Effective mass in CNT
Post by: Anders Blom on February 12, 2013, 12:32

Since your cell is probably orthorhombic, 2/3 between G and Z would simply be (0,0,0.6666) for the k-point and then use 001 as direction. If you use a wide enough dk you should see the curvature in the "neighbor bands" plot. Tooltips for bandstructure plots will be included in 13.8.

Title: Re: Effective mass in CNT
Post by: ams_nanolab on February 12, 2013, 15:06

Thanks. Also more tools in the plot viewers would be greatly appreciated.  ;D