i have added file with relation between strain and doping . if some one can explain me better
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View
Suppose a material "A" has both tetrahedral and octahedral sites and we are doping another material "B" - usually an ion into it. How can we detect if the dopant has occupied the octahedral site...
17 July 2024 4,299 4 View
could Nd (Neodimyum) doping into TiO2 because Nd's dense diameters are bigger than in TiO2
11 July 2024 2,350 2 View
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
09 July 2024 9,541 5 View
I am getting trouble in studying the effect of channel doping variation in forksheet structure for p and nmos.
08 July 2024 2,074 0 View
Dear Prof, is there a subtle distinction between the terms "substitution" and "doping" when referring to modifying ceramic dielectric materials for example Na0.5Bi0.5TiO3? Is there any difference...
08 July 2024 2,043 3 View
this is related to Eu doped vanadate based nanophosphor
06 July 2024 2,865 2 View