Md. Shahriar Rahman

3 Questions 1 Answers 0 Followers

Questions related from Md. Shahriar Rahman

Is It possible to calculate Dielectric Function in time-dependent density functional perturbation theory (TDDFPT)?

Usually, Ultra-soft pseudopotentials (USPP) do not work with epsilon.x code. Therefore, I am trying to use TDDFPT. Though it provides absorption spectra, I am confused whether it is possible to...

01 July 2024 8,456 0 View

Is it normal to have high C11 values due to applying pressure on cubic structure?

In the cubic structure, there are mainly 3 elastic constants including C11, C11, and C44. Now, in my simulation, the value of C11 is becoming very high due to applying pressure. So far, in the...

02 May 2024 1,904 1 View

How can I get actual fermi level value from fermi level provided band plot?

Materials Studio shifts the energy axis in band structure plots so that the Fermi level appears at 0 eV. This makes it difficult to see the real location of the valence band maximum (VBM). Is...

13 April 2024 9,591 4 View