QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ph on May 2, 2014, 15:34

Title: Iso value and Band gap
Post by: ph on May 2, 2014, 15:34

Dear Sir,

1) In case of plotting  Electron difference density along transport direction (in 3D plots), is the ISO value variation(adjustment) dependens on any calculated technical parameters or we can vary as per our wish ?. Please give some details.

2) How to easily  extract (or interpret) band gap from rough edges of  Conduction and valence bands in case of LDDOS plotted along transport direction.?


 Kind Regards

Title: Re: Iso value and Band gap
Post by: zh on May 6, 2014, 12:45

When you visualize the electron difference density via isosurface plot, the chosen value for isosurface plot doesn't depend on any calculated technique parameter and it should be between the minimum and maximum values of electron difference density.

You can print the data of LDOS into a text file to extract the band gap.

Title: Re: Iso value and Band gap
Post by: ph on May 6, 2014, 15:39

Dear Sir,
Thanks a lot.