Elnaz Ranjbakhsh

3 Questions 1 Answers 0 Followers

Questions related from Elnaz Ranjbakhsh

How can I calculate absolute electronegativity of the S and P doped g-C3N4?

1) I want to calculate the E(CB) and E(VB) for S- and P-doped g-C3N4. E(CB)= x-Ee-0.5Eg x= The absolute electronegativity of S-g-C3N4 or P-g-C3N4. How can I calculate x for S-g-C3N4 and...

25 April 2018 2,897 3 View

Optimized K-point in SIESTA?

How can i optimized K-point in SIESTA?

12 January 2018 4,691 3 View

How to generate pseudopotential?

I am working on a project with g-C3N4 system by using SIESTA. How to generate pseudopotential for C and N [GGA(PBE)]? How to create the inp file for C and N?

17 July 2017 6,946 9 View