Quang Tran Van

5 Questions 7 Answers 0 Followers

Questions related from Quang Tran Van

What is the effect of parameter U on band structure within non-spin polarized DFT+U calculation?

Hello and hi all, Within DFT+U calculation, what is the effect of parameter U on the band structure of a material in the non-spin polarized calculation (or paramagnetic phase. It is assumed that...

05 October 2022 7,331 1 View

Quantum Espresso: Does it work with mixed full relativistic and scalar relativistic potentials? How?

Hi all, Does any one tell me what happen if full relativistic and scalar relativistic potentials used simultaneously in scf.input file in PW Quantum Espresso? Such as I have a compound of two...

14 July 2021 8,053 1 View

Is there any way to build a cheap semiconductor radiation detectors?

Hi everyone, Do you have any experience working with semiconductor radiation detectors? Is it a reverse biased PN junction? Is there any way to build a cheap one or is there just too much thermal...

17 June 2020 3,112 18 View

How can I get full relativistic pseudopotential in Quantum Espresso?

I would like to take into account spin-orbital coupling in calculations of some materials such as Bi, Te, Sb, etc, using Quantum Espresso. Unfortunately, the appropriate full relativistic...

02 September 2015 7,869 3 View

How can I get the bandgap directly from the SCF calculation in QuantumEspresso?

Can anyone tell me how to get the bandgap directly from the SCF calculation in QuantumEspresso (QE)? Since I just want to test the convergence of band gap versus input parameters. In some other...

07 July 2015 3,551 18 View