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Questions related from Nisar Muhammad
I have investigated heterostructure for lLIBs; According to my AIMD run, it is thermodynamically stable. Further, I would like to check their thermodynamic stability with formation energy combined...
20 May 2021 5,249 1 View
Hello, Currently, I am calculating Mobility for Black-Phospheren Monolayer. For deformation potential,l the quantity along the y-axis is (E(CBM)-E(Vacuum). My question is How to get the E(Vacuum)....
01 December 2020 3,424 1 View
Electronic Band structure is useful tools for examining a material . One can deriving the band gap, size, position, direct/indirect nature. One can also analyse the character of the bands and...
17 July 2020 6,190 3 View
For thermometric properties we need to take dense grid mesh like 25x25x25 or 40x40x40. I optimized the system with normal KPOINTS. As I increased the grid value the calculation cannot run. How fix...
11 July 2020 7,734 4 View
Need Guidence, Currently I have doped one Binary Compound inside another binary Compound. As long as I studied DFT literature, Researchers mentioned such doping as Co-Doping. Can someone suggest...
25 April 2020 4,671 1 View
Dear Expert, Currently I am trying to adsorbed atomic oxygen on semiconductor Surface. I construct 5 Layer and fixed the bottom three (Asymmetric Slab). Adsorption take place successfully. However...
17 April 2020 947 5 View
I did some doping in a semiconductor and I have observed a shift from indirect band gap to direct. Prestine material has indirect band gap while doped material has Direct Band gap. My Question is,...
25 December 2019 6,679 7 View
