Elisa Founda

6 Questions 5 Answers 0 Followers

Questions related from Elisa Founda

How to calculate the 111 uniaxial strain effect on Si using VASP?

if I have a primitive cell of Si, how can I calculate the uniaxial strain effet along 111 direction? Moreover, how to add the poison effect?

02 May 2016 3,404 1 View

Can we obtain eigenvalue of each hamiltonian component in VASP or QE?

The hamiltonian is composed from kinetic energy, exchange potential, etc. In VASP, the igenvalue of the Hamiltonian can be obtained in EIGENVAL file, my question is can we get each eigen value...

24 December 2015 8,163 0 View

How to do LDA+U calculation fof Ge and Sn in VASP?

I wonder how is the input parameter in INCAR file in order to do LDA+U calculation that results appropriate band structure for Ge and Sn

23 October 2015 169 0 View

Why can the energy gap at gamma point of Germanium be reduced faster than its L point gap under tensile strain?

Based on some papers, Germanium can be converted to direct gap by applying tensile, it is because Gamma conduction energy can be lowered faster than its L conduction energy. Why gamma energy can...

18 September 2015 2,051 3 View

How might I calculate the band gap of Ge within core-valence correlation GW in VASP?

I try a lot of calculation method (inc GW-LDA, PBE0, HSE), however I am still fail to reproduce correct band order of Ge. I found a paper that discussed about core polarization potential GW. They...

03 August 2015 5,731 5 View

Is there any significant difference between using PBE0 and GGA calculation to calculate inter band transitions using density functional theory (DFT)?

My question is regarding calculation for Ge nanowire case. As I know, for bulk Ge, GGA calculation is not appropiate to be done.

17 July 2015 7,653 12 View