A. Sadat

4 Questions 3 Answers 0 Followers

Questions related from A. Sadat

What is the difference between formation energy calculation from bulk phase and gas phase?

I want to calculate the formation energy of RbGeX3 perovskite. One of my article i have calculated formation energy using the formula ∆𝐻𝑓𝑜𝑟𝑚 = (𝐸𝑝𝑒𝑟𝑜𝑣𝑠𝑘𝑖𝑡𝑒 − a𝐸Rb − b𝐸𝐺𝑒 − c𝐸𝑋) / (a + b + c). The...

21 September 2024 5,064 2 View

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 5,747 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 5,943 0 View

How to convert electron mobility unit from coulomb. sec. Kg-1 to cm^2/Vs?

I have calculated electron mobility of KSnI3 perovskite from it's band structure with the equation; μ= (eτ)/(m*), where τ is the relaxation time, e is electron charge and m* is effective mass of...

14 March 2023 1,404 0 View