A. Sadat

2 Questions 2 Answers 0 Followers

Questions related from A. Sadat

How to write the input file for the band structure and optical properties calculation for CASTEP code?

The CASTEP in my case runs without materials studio. I want to calculate the band structure and optical properties of a perovskite material in this CASTEP code. I want to know how to write the...

29 February 2024 5,694 2 View

How can we identify electron affinity, effective conduction or valance band density of states and relative permittivity from DFT data?

I have done DFT calculation of a perovskite material (KGeI3) with CASTEP code. I want to find out its electron affinity, effective conduction or valance band density of states and relative...

18 March 2023 5,912 0 View