SK M

7 Questions 59 Answers 0 Followers

Questions related from SK M

In DFT study models, how can we recognize the system being studied is magnetic or not?

In some articles, i often read the authors mention that "spin-polarization effect" is implemented because the system is 'magnetic'. But i wish to know how can we 'preempt' whether the system is...

22 April 2022 4,605 3 View

Why in Density of States plot the VBM is crossing the Fermi energy level ?

Hi all i am trying to see the influence of elemental doping on the DOS plots and want to compare with the pristine structure. But when the doping is done, i found the VB side energies are crossing...

23 October 2021 1,731 6 View

Why there is Phonon spectrum difference in Phonopy and Quantum Espresso?

Hi all Previously when i was doing Phonon spectrum for a 2D material using Phonopy (VASP), observed negative frequency and checked whatever i knew but inevitably i got negative frequency. Then we...

24 April 2021 9,009 3 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

05 February 2021 3,836 1 View

deleted the question.?

----deleted the question.

23 December 2019 4,849 2 View

What exactly we can infer from Charge Density Difference plot of a Hybrid system?

Consider a Hybrid system with two crystalline materials A and B, where is A used as a base (or substrate) and B (say a 2D semiconductor material) on top of A. For this system, a computational...

28 September 2019 4,506 2 View

How to adsorb a dye mono-layer on TiO2 film on FTO

Hi For Dye senstised TiO2 films on FTO glass, i want to adsorb a monolayer of a Dye. How to calculate the adsorbing sites on TiO2 film (say Dyesol paste of 20nm particle size with a film...

04 July 2016 8,140 2 View