Dibya Prakash Rai

8 Questions 44 Answers 0 Followers

Questions related from Dibya Prakash Rai

How to convert a file from xyz format to cif format?

04 April 2018 976 3 View

How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ?

I have created a Fe nano-crystal from a supercell method 3x3x3 with 20 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of...

04 April 2016 10,023 11 View

How can I calculate lattice thermal conductivity using phonopy code?

01 January 2016 9,733 7 View

Can anyone provide the structure of Fullerene molecule, benzene and carbon nano-tube for WIEN2K?

Can anyone provide the structure of Fullerene molecule, benzene and carbon nano tube for WIEN2K?

10 October 2014 2,475 2 View

What is the reason for negative Fermi Energy in thin film?

In all bulk calculation the ground state Fermi energy is positive within FP-LAPW method (WIEN2K). Surprisingly, the Fermi energy for thin film is negative. What is the reason for negative Fermi...

09 September 2014 7,422 4 View

How can I calculate the NMR chemical shift?

Has anyone calculate the NMR shifts using WIEN2K code?

07 July 2014 3,457 5 View

Why did the mBJ potential did not increase the band gap in HfNiSn and ZrNiSn (c=1.31210)?

I have calculated the energy band gap of half-Heusler compounds HfNiSn and ZrNiSn (space group F43m) within GGA and TB-mBJ. In most of the previous reports the band gaps are increased with the...

07 July 2014 4,321 0 View

I am concerned about the band gap of transition metal based compounds. My question is which is preferable to study them with LDA+U or mBJ?

Heusler compounds.

10 October 2013 3,930 7 View