Hwang Sy

4 Questions 2 Answers 0 Followers

Questions related from Hwang Sy

In DFT, Which is the most accurate method to calculate band alignment?

As I know, there are 3 reference energy to find or compare band level when we need to band alignment data 1. fermi energy set to zero 2. Vacuum energy (from slab calculation) set to zero 3. Align...

04 August 2023 2,130 0 View

How to get work function of semiconductor by DFT?

As I know, by DFT, work fucntion is calculated from Ev(Vacuum level) - Ef(fermi energy) = WF And Vacuum level can be calculated from vacuum region of slab model fermi energy can get from OUTCAR or...

20 March 2023 6,606 0 View

In DFT, what is Density of states raw meaning?

For comparing band shift after doping, I have seen almost paper compare band with fermi level set to zero. But it is seemed strange that comparing band with fermi level set to zero. Because fermi...

17 March 2023 8,281 1 View

Why does many DFT paper compare DOS by fermi energy set to zero?

Many DFT paper comare DOS by fermi energy set to zero, and some of them tell band shift by DOS. As i know, fermi energy is highest occupied energy level at 0K. And fermi level is equal to fermi...

07 March 2023 8,346 2 View