In addition to above question, could we calculate the characteristics of photodetectors by DFT/NEGF?
how can we calculate the work function of 0-D (quantum dot or nanocrystal or molecules) and 3-D (bulk) materials using density functional theory?
31 December 2018 1,275 3 View
How can we calculate the impurity (dopant) carrier (electrons and holes) concentration in the host material at 0K by DFT calculations and at room temperature by using semi-classical theory or some...
01 February 2017 6,843 2 View
Could anyone tell me that how to do equilibrium molecular dynamic simulation to calculate lattice thermal conductivity by using which code?
31 December 2016 752 0 View
Could anyone specify bandgaps with respect to applications or vice versa, please? For example, a semiconductor within some specified lower and upper limit may give highest performance as a solar...
10 November 2016 2,845 3 View
Efficient DFT code for large quantum dots?
09 October 2016 7,373 11 View
Dear respected researchers, Could you please explain the key differences between insulator, topological insulator and band insulator based on their band structures? Thank you!
08 September 2016 4,810 3 View
Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code. Looking for your valuable comments. Thank you.
07 August 2016 3,230 0 View
I am interested in freely available code.
07 August 2016 5,224 0 View
Dear experts, Please find attached structures of doped graphene during and after geometry optimization. I have optimized graphene supercell with substitutional doping in the hexagonal ring of the...
06 July 2016 8,113 8 View
Or in other way, what is the role of atomic radii and bond length distance between two atoms in the formation of covalent bonds?
06 July 2016 5,058 3 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 View
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
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...
06 August 2024 1,989 3 View
In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?
05 August 2024 10,034 1 View
Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...
04 August 2024 8,125 3 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...
04 August 2024 6,265 1 View
Why is nonpoint source pollution potentially more harmful and difference between point and nonpoint sources of water pollution?
01 August 2024 1,180 2 View