M N H Liton

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Questions related from M N H Liton

In DFT, Why sometimes the optical band gap is different from the electronic band gap?

I'm looking for the answer. What is the significant of this difference in the practical applications???

30 September 2020 7,469 5 View

What should be consider when we gonna choose the k-points like 4x4x4 or 9x9x3 etc. in CASTEP code?

At the time of geometry optimization we looking for energy minimization as well as structural stability. For geometry optimization, we vary the cutoff energy, k-points etc. It is not clear to me...

05 September 2020 8,941 0 View

Is it possible to run a doped system in CASTEP without creating supercell structure?

I was run a doped system in CASTEP without supercell and it was successfully optimized. But, I am not fully understood when I have to create a supercell. The unit cell I had used contain 28...

07 July 2020 7,897 2 View

How to calculate anisotropic effective mass from band structure?

I studied a materials which is optically anisotropic. Now, I want to know the effective mass in different direction to support the optical anisotropy.

28 January 2020 5,418 2 View

What are the main reasons for the band gap reduction of a material under pressure using first principles calculation?

Many reports on different materials have already been published about pressure dependent electronic properties. But some reports indicate band gap reduction and others show band gap increasing due...

01 October 2017 590 10 View

How to calculate the carrier concentration from data of the density of states obtained from DFT computer simulation??

I want to calculate the carrier concentration of a compound for the density of states. To find the carrier concentration is it only need to know the effective mass of electron or hole and the band...

01 January 1970 6,022 4 View