@sofar524
thank you for your hard work and explanation.. greatly appreciated!
@karreddularaja3756
very nice lecture
@FractalswithAbhi
Respected sir Your tutorials are fantastic. I am a Ph.D. student from India and totally new to DFT. As a part of my research, I would like to incorporate a study on the resistivity behavior of Aluminium doped Titanium nitride for different compositions of Al in TiN. So, it would be very kind of you if you could guide me through the procedure. I have BURAI software with me. Thank you.
@ashiquzzamanshawon4944
Hi, this probably requires some attention. The band structure of Si has an indirect band gap, between conduction band at gG and Valence band at X. That seems to be not the case for your calculation. Care to explain a little?
@siphojonas5862
like your videos..can you add calculations for TiO2 PLZ PLZ...
@michaeljamescollins6800
@Phys Whiz I am trying to learn QE and have some doubt about your result here. Si is an indirect semiconductor and in the literature the conduction minimum is at X point and the valance minimum is at Gamma point, this is even shown in your video. However, your DFT result shows both the conduction and valance minimums at the Gamma point which would describe Silicon as a direct semiconductor, which it is not. How can this be done accurateyly? THanks
@vivekpendharkar5152
Could you make a tutorial video for calculating stacking fault energy using Quantum Espresso?
@valentinelun8958
@phys whiz I think the crystal structure you were using is a simple cube so it got 8 si atoms, so I think we should change the input file in Burai to make it a fcc crystal system, then we should have 2 si atoms instead of 8. Then finally we can have the band structure comparable to the reference paper you brought in the video.
@moulayyoussefraia5600
How to calculate phonon , electric, structural, Optic, thermodinamic using burai Espresso ?
@shreekrishnatimilsina7529
How can we calculate band gap from graph?? can you explain pleased
@raouzair8909
if it's FCC why didnt we use Ibrav 2?
@sarojthapa3873
Hi, I am a new beginner in Quantum Espresso and trying to work on the bandgap and band structure calculations of CsPbBr3 perovskite materials and related doped compounds. Can you please suggest me a way to work on it and upload a video if you have any of those types of compounds?
@MuhsinTURAN-y6q
I want to do bandstructure calculation for ReSe2 and ReS2,but the material project .cif files do not provide this data. What should I do?
@rajendraprasad6807
Where I can get gnu file
@learnin5minutes167
Sir after doping interstitial atom like boron in metals do we do full structural relaxation or only ionic relaxation??
@rajendraprasad6807
What is the source of this gnu file you opened from your system
@mounsifabbes5712
what are the values inside espresso.band2.gnu file ??
@science.ashutosh
Hello.. Thank you for the interesting video. I am a beginner of BURAI. You have compared the x-axis of the graph with the different band point which corresponds to some number. What about y-axis, how to compare them and lebel the exact energy in eV?
@johnconrad4439
For the DOS calculation, where can i find the data file? I want to plot it in a different application instead of burai
@youssefait-wahmane9846