Radha N Somaiya

4 Questions 20 Answers 0 Followers

Questions related from Radha N Somaiya

How to calculate p-band center?

Hello all, Can anyone help me with how one calculates the p-band center and what is the significance of it. For photocatalysis applications it is observed that p-band theory is helpful in...

11 April 2022 3,224 1 View

How to perform Boltztrap calculations when using Vasp to perform DFT simulations?

Hello all, Need to know step wise how boltztrap calculations are carried out when using Vasp software for DFT calculations. Need help on this. Thankyou in advance.

02 March 2020 9,737 4 View

How to calculate band decomposed charge density for the VBM and CBM in quantum espresso?

Hello all, I am a quantum espresso user and want to calculate band decomposed charge density for VBM and CBM like the picture I have attached. Could anyone help me with the same. Thanks in advance.

01 October 2019 9,579 3 View

How to run simulations with ShengBTE to study electronic and lattice thermal conductivity?

Hello all, I am a Quantum espresso user and is aware of Boltztrap. But Boltztrap do not give us lattice thermal conductivity.!!! I found another code ShengBTE which gives this value but somehow...

09 June 2019 4,346 9 View