15 Questions 94 Answers 0 Followers
Questions related from SK M
Hello everyone, I am studying the binding energy of a heterostructure where material A is a 2D layered material and material B is a gas (e.g., oxygen) binding on A. In my model, A includes a...
25 February 2025 7,021 9 View
Hi all, I seen CBM and VBM plots in articles plotted using VASP, i pasted a part of the sample picture. I used to do with Gaussian, but can any one explain How exactly these could be plotted...
29 April 2024 5,210 4 View
Hi i did a CHGCAR file written for both optimised and non-optimised (single point run) runs. So, i have two CHGCAR files. Using vaspkit i did charge density difference subtracting from say,...
02 August 2023 9,931 0 View
CIF file of a graphene nanotube?
26 January 2023 2,990 2 View
hi is anyone using these software? are all 3 needed? (of course for specific purpose they may be) but which most useful and regularly be needing? I generally use VESTA, so these seems...
12 October 2022 1,050 0 View
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 4,680 3 View
Though i wrote the above as a general query, but i need to understand 'how is the E un-relax is calculated? in these references?' (Ref. DOI 10.1007/s10853-017-0803-5) and (Ref. X. Tian et al. /...
22 April 2022 3,706 0 View
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 1,804 6 View
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 9,087 3 View
Considering perovskite hybrid structures of with various layers, I'm calculating the binding energy between two materials, i.e. perovskite with charge transport layer. Till date i have not come...
04 March 2021 7,226 5 View
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 4,029 1 View
Hi i have a nanoparticles with ligands structure with about 600 atoms in the system. while geometry / energy optimisation, initially the energy is reducing and suddenly increased and after few...
02 May 2020 2,016 3 View
----deleted the question.
23 December 2019 4,946 2 View
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 4,607 2 View
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 8,194 2 View
