QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Hesam on August 3, 2014, 12:39

Title: Dielectric constant of thin InN slab
Post by: Hesam on August 3, 2014, 12:39

Hello,
I was wondering if there is any sample for calcualtion of static dielectric constant of Indium Nitride (InN) [2nm ~ 4 monolayers thick].
I also never tried to calculated dielectric constant with DFT, could you let me know how much the value would be trustworthy.
Thanks

Title: Re: Dielectric constant of thin InN slab
Post by: kstokbro on August 4, 2014, 07:40

We have the tutorial
http://www.quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/
note there is a volume term, so you need to rescale the result with the fraction of the vacuum, i.e.
V/V_wire where V is the volume of the unit cell and V_wire the volume of the wire.

With M_GGA the results should be accurate.
Note you need to fix the c-value of the MGGA functional, new tutorial regarding this will be published within 1-2 weeks,